lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)C1
InChIKey: XTSLCIVKEVXGQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 439.48, ALogP 3.17, HBA 5, HBD 2, PSA 105.72, QED 0.47
Compound (SMILES): COCCOc1cc2ncnc(Oc3cccc4ccccc34)c2cc1OCCOC
InChIKey: MWAMSQXPKXMSIO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 420.47, ALogP 4.63, HBA 7, HBD 0, PSA 71.93, QED 0.35
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(Nc4ccc(C(F)(F)F)cc4)c3n2)cc1)N1CCNCC1
InChIKey: ZKPVHDLPWUFMBF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.48, ALogP 4.5, HBA 6, HBD 2, PSA 83.04, QED 0.45
Compound (SMILES): CCN(C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccn3ccnc23)C1
InChIKey: PJIAHNBJWXGOAI-CAOSSQGBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.48, ALogP 0.67, HBA 6, HBD 1, PSA 86.08, QED 0.82
Compound (SMILES): CN(Cc1cccc(O)c1Cl)CC1(c2ccccc2OCCN2CCCCC2)CCCC1
InChIKey: ZYWXKRBENMOYKC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.06, ALogP 5.85, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): O=S(=O)(F)c1nc2ccccc2s1
InChIKey: WNKAAUWKENUQEO-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 217.25, ALogP 1.95, HBA 4, HBD 0, PSA 47.03, QED 0.69
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCC(C)C)[C@H]1NC(C)=O
InChIKey: JCMANAXHMPZQBG-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 2324 nM (pChEMBL 5.630000114440918)
Descriptors: MW 398.5, ALogP 1.31, HBA 5, HBD 5, PSA 128.79, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(SC/C(=N/O)c4ccccc4)n3-c3ccccc3)c3ccccc3n2)cc1
InChIKey: ZTYYHSDNSPVFDS-BBTNWVSFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 20 mins followed by incubation with substrate for 2 mins by ADPH based fluorometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 543.65, ALogP 7.13, HBA 8, HBD 1, PSA 85.42, QED 0.1
Compound (SMILES): CN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: LNAIZATUQBUPOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.44, ALogP 5.68, HBA 6, HBD 1, PSA 88.63, QED 0.43
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3cccs3)c2C1=O
InChIKey: ARBDJYIYEQPKCK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 220.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 558.62, ALogP 3.02, HBA 7, HBD 2, PSA 128.88, QED 0.46
Compound (SMILES): COc1ccc(CCC(C)(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.Cl
InChIKey: LQAMAZKCVUBJNN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 396.49, ALogP 3.28, HBA 5, HBD 4, PSA 94.58, QED 0.47
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: FZNUNTLNQMKJGP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 532.1, ALogP 6.67, HBA 5, HBD 1, PSA 85.6, QED 0.33
Compound (SMILES): COc1ccc(CCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: GTNKTGAHDLAMLO-NLJOTIRTSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 661.52, ALogP 8.83, HBA 4, HBD 1, PSA 76.07, QED 0.26
Compound (SMILES): CN1C(=O)Cc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)ccc21
InChIKey: DITFNMBCRZRUJF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by tripeptide substrate addition and measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.44, ALogP 3.77, HBA 4, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): NCCNCc1nccn1-c1ccc(-c2nc(CCc3ccc4ccccc4c3)cs2)c(OCCN2CCNC2=O)c1
InChIKey: DHTSRULCJGSEII-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 581.75, ALogP 4.39, HBA 8, HBD 3, PSA 110.33, QED 0.18
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(OC(F)F)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: XAXBTANDFXVVTI-BAILOTOSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 582, ALogP 6.46, HBA 5, HBD 1, PSA 93.14, QED 0.29
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc(C=O)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZZWSVOVSBNDFOA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 761.83, ALogP 6.74, HBA 13, HBD 0, PSA 150.44, QED 0.04
Compound (SMILES): Nc1ccc(Cl)cc1-c1nnn[nH]1
InChIKey: BUSUUPIMJLVUGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 195.61, ALogP 1.1, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: IHQIHIAJVGPNAX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.5, ALogP 5.74, HBA 8, HBD 2, PSA 122.75, QED 0.23
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3cc(F)ccc23)n[nH]1
InChIKey: IGNMCIDLEYYAOB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.43, ALogP 4.59, HBA 5, HBD 3, PSA 78.52, QED 0.43
Compound (SMILES): CC(CCc1cccc(O)c1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: JKCCZJRQKBGOFV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 368.43, ALogP 2.58, HBA 5, HBD 5, PSA 105.58, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1
InChIKey: BIXHRRHYTOOQAX-XYFPIFFSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 484.48, ALogP 2.06, HBA 9, HBD 3, PSA 124.06, QED 0.46
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@H]3CCC[C@H](O)C3)n2)CC1
InChIKey: DNQLQDZACRVRIW-XUXIUFHCSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccccc2F)CCP1(=O)O
InChIKey: JYJPJVPEHYANHW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 358.35, ALogP 1.86, HBA 4, HBD 3, PSA 103.86, QED 0.51
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UDKYZBINGSANPW-NCAUGAEKSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.27, ALogP 4.36, HBA 5, HBD 1, PSA 67.76, QED 0.21
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: HGXQGHOPVODNPD-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 352.43, ALogP 2.76, HBA 4, HBD 1, PSA 53.01, QED 0.84
Compound (SMILES): COc1ncc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cn1
InChIKey: VNUCFYAGMGVERJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P47809
Assay: Binding affinity to GST tagged mouse MKK4 expressed in Escherichia coli expression system measured by Kinomescan assay
Measurement: Kd = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 517.54, ALogP 4.34, HBA 7, HBD 2, PSA 126.93, QED 0.29
Compound (SMILES): COc1cc2c(cc1OCC1CC1)C(=O)C(CC1(F)CCN(Cc3ccc(F)cc3)CC1)C2
InChIKey: OVSIAHBVDWQFFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 455.55, ALogP 5.37, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: WSYLBNPTBTYVDS-OWDVXBOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 1875.5 nM (pChEMBL 5.730000019073486)
Descriptors: MW 592.78, ALogP 6.71, HBA 6, HBD 1, PSA 52.19, QED 0.3
Compound (SMILES): COc1ccc(OC)c(CN2CCC(c3oc4ccccc4c3C(=O)c3ccc(OC)c(OC)c3)CC2)c1
InChIKey: SMNOBZKFCCCERS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 55410 nM (pChEMBL 4.260000228881836)
Descriptors: MW 515.61, ALogP 6.08, HBA 7, HBD 0, PSA 70.37, QED 0.25
Compound (SMILES): N#CC1COCC1N1CCC(c2cc3nc(Nc4cnn(C5CC5)c4Cl)ncc3cc2Cl)CC1
InChIKey: GAJCJZLJSSCOMN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of Kinase tracer 236 binding to GST-tagged truncated human LRRK2 G2019S (970 to 2527 residues) mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 < 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 498.42, ALogP 4.93, HBA 8, HBD 1, PSA 91.89, QED 0.53
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(F)c2)ccn1
InChIKey: JWVCCTJOMKIMJH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 365.38, ALogP 3.74, HBA 3, HBD 1, PSA 59.22, QED 0.77
Compound (SMILES): CCC(CNC(=O)/N=C(\N)NCCCc1sc(N)nc1C)c1ccccc1
InChIKey: UGRVOYIHHOLSHQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.54, ALogP 2.77, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): COc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1C
InChIKey: HXRSXIPYPZGCEK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.54, ALogP 4.03, HBA 7, HBD 0, PSA 83.31, QED 0.61
Compound (SMILES): Cc1nc([C@H](CN)NC(=O)c2cc3cc(Cl)ccc3[nH]2)sc1CO
InChIKey: VHNPCDRDZCXODT-ZDUSSCGKSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.86, ALogP 2.51, HBA 5, HBD 4, PSA 104.03, QED 0.56
Compound (SMILES): N#Cc1c(Cl)cccc1OCc1cccc(C(=O)O)c1
InChIKey: HIRXQNPILAOYPX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 287.7, ALogP 3.49, HBA 3, HBD 1, PSA 70.32, QED 0.93
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIKey: QIKJAWWGNVSEHB-ZDUSSCGKSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.44, ALogP 4.97, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): Cc1c(C(N)=O)sc2ncn(Cc3nc(C[C@H](O)c4cc5ccccc5o4)no3)c(=O)c12
InChIKey: UFPYGNKXLRNGEZ-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity against human TRPA1 expressed in HEK293K cells assessed as inhibition of AITC-induced intracellular calcium accumulation measured after 120 mins by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.46, ALogP 2.32, HBA 10, HBD 2, PSA 150.27, QED 0.4
Compound (SMILES): C=CCc1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c(OC)c1
InChIKey: ZXIBRLZOHWANPF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 369.38, ALogP 2.3, HBA 8, HBD 1, PSA 99.61, QED 0.61
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(O)c1
InChIKey: RTSMRTUJWIBZAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.46, ALogP 3.68, HBA 7, HBD 1, PSA 72.94, QED 0.43
Compound (SMILES): O=C(c1cccnc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: OUTLMLSWLHAYFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.49, ALogP 2.93, HBA 8, HBD 3, PSA 127.34, QED 0.41
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(OC(F)(F)F)cc2)nc2c1CCCC2
InChIKey: QQFMNYIHTNZJBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 454.45, ALogP 6.28, HBA 6, HBD 1, PSA 80.06, QED 0.49
Compound (SMILES): CC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: OVXPWLPUGMYBAI-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.26, ALogP 2.12, HBA 4, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): CCN(CC)C(=O)CCc1ccc(OCc2ccccc2)c(OC)c1
InChIKey: DZYQAAIUFHREOT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 34930 nM (pChEMBL 4.460000038146973)
Descriptors: MW 341.45, ALogP 4.08, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIKey: KIRGYLPPCCUTOD-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.42, ALogP 4.06, HBA 6, HBD 1, PSA 93.54, QED 0.67
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3[C@H](C)OC)n1)CN(C)CC2
InChIKey: CGMZTABBCRAQKE-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 catalytic domain (1 to 346 residues) using His-tagged SLP76 as substrate assessed as reduction in substrate phosphorylation preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 462.55, ALogP 3.77, HBA 8, HBD 3, PSA 114.63, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)[C@H](C)n2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: QOIGFEZYUSGPKL-AWEZNQCLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.4, ALogP 2.97, HBA 7, HBD 2, PSA 123.05, QED 0.48
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCN(C5CC5)CC4)cn3)ncc2Cl)c1
InChIKey: FQBJTPXARACKIP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 489.93, ALogP 5.32, HBA 7, HBD 2, PSA 69.21, QED 0.49
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2F)c1
InChIKey: PLIYHNUKKXMDOV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1cccc(Cl)c1
InChIKey: DYHULDNNYJBWIW-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.73, ALogP 3.84, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(F)c(C(C)(C)O)n1
InChIKey: LQDZZRLSULZVAG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.52, ALogP 2.75, HBA 9, HBD 3, PSA 109.89, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC[C@H]2CC[C@@H](C(=O)NC3CCCc4ccccc43)N2C1=O
InChIKey: LYHKPGCMTCWLDN-WUESPYQBSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1047.3
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1cccc(OC)c1
InChIKey: LMKFXXVXNIGAFW-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.42, ALogP 2.47, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): O=C(O)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: KCHIXUQZEXUYTA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 256.24, ALogP 3.07, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): O=C(Nc1nc2ccc(-c3cnccc3C(F)(F)F)cc2s1)[C@@H]1C[C@@H]1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ARFGYQQVRCXNLW-QVJGMPPOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 61.72 nM (pChEMBL 7.210000038146973)
Descriptors: MW 381.35, ALogP 4.67, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2csc(Cc3cccc(Br)c3)c2)C[C@@H]1O
InChIKey: STRXGXNXKPBKCD-ZTQAJYAQSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 567.49, ALogP 2.89, HBA 9, HBD 3, PSA 144.5, QED 0.34
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3n2)cn1
InChIKey: ZMBBXGKYRZNGTQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 692.78, ALogP 3.49, HBA 12, HBD 2, PSA 159.35, QED 0.25
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LEUXLENUTCCIOY-QEGGNFSNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 917.59, ALogP -0.35, HBA 7, HBD 11, PSA 283.29, QED 0.04
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ncccc3F)C3CCOCC3)c2c1
InChIKey: OAXDPZUDXBJTBA-TVECXBKPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 514.61, ALogP 5.07, HBA 8, HBD 1, PSA 90.88, QED 0.35
Compound (SMILES): O=C(Nc1cc2c(cn1)[nH]c1cc(C(F)(F)F)ccc12)C1CC1
InChIKey: YCSCFLHDCCZPOM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.29, ALogP 4.08, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(C#N)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: BZTLZOQDAOWXFV-PLEWWHCXSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.5, ALogP 3.68, HBA 7, HBD 2, PSA 104.05, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc(S(=O)(=O)NCCc2ccccn2)c1C
InChIKey: QRIXDCIBRKUYGO-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.4, ALogP 2.72, HBA 7, HBD 2, PSA 123.05, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(CC(C)C)cc43)cc2)cc1
InChIKey: HQVWWTCBNBTFKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 520.7, ALogP 5.3, HBA 5, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): O=C1NCc2c1cccc2-c1cc(O)cc(F)c1
InChIKey: GONALQHDEVLMEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 243.24, ALogP 2.44, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccc2ccc(F)c(CC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: IQQBZKRPJGBIPD-OPEKNORGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.35, ALogP 4.09, HBA 4, HBD 1, PSA 63.58, QED 0.4
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCCNC(C)=O
InChIKey: HJOUELOCKKMZBA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 291.35, ALogP 1.97, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(C5=CCOCC5)cc4)ccc3C2=O)C(=O)N1
InChIKey: CRUSITLXODVELF-RXVAYIKUSA-N
Target: Protein Wiz (SINGLE PROTEIN), Homo sapiens
UniProt: O95785
Assay: Induction of HiBit-tagged WIZ protein degradation expressed in HEK293T cells assessed as reduction in WIZ protein level incubated for 18 hrs by luminescence based assay
Measurement: AC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 529.64, ALogP 3.68, HBA 6, HBD 1, PSA 88.18, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IOWMLKOAWOZPSE-XEXKHPQWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 2273.6
Compound (SMILES): c1cncc(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: NOQMIVUGDYGFDO-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 3.09, HBA 6, HBD 1, PSA 63.17, QED 0.86
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(Br)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: XTXZNIZKEYUMED-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 554.89, ALogP 6.14, HBA 5, HBD 1, PSA 85.6, QED 0.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UZPBROLABIBYNC-YXOGWZJSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): O=C(c1ccc(Nc2nc(NCCN3CCOCC3)c3ccccc3n2)cc1)N1CCOCC1
InChIKey: UBLGKJWINBJKKN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 462.55, ALogP 2.59, HBA 8, HBD 2, PSA 91.85, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccco1
InChIKey: VVTLMNQMVBGPMD-VQIMIIECSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 356.42, ALogP 2.62, HBA 5, HBD 1, PSA 63.94, QED 0.81
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)nc12
InChIKey: SDRKZXYEQNMFTG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 635.75, ALogP 4.79, HBA 9, HBD 2, PSA 133.82, QED 0.27
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccc(Br)cc1)CC2
InChIKey: PCLRRDSRKSMPGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 481.39, ALogP 4.65, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): OCc1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc(Cl)cc2Cl)cc1
InChIKey: JQSPCWVMHUYLMN-XTCLZLMSSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 523.2, ALogP 6.77, HBA 2, HBD 1, PSA 35.83, QED 0.38
Compound (SMILES): O=C1C(Cc2ccccc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: PJUKCVCMCFNHDI-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 326.4, ALogP 4.3, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c1
InChIKey: DHMJHUIYTVBLMW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 355.39, ALogP 3, HBA 7, HBD 1, PSA 90.38, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)[C@@](C)(O)c2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: DZDRNVJHVMKPKJ-VWLOTQADSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.52, ALogP 3.62, HBA 5, HBD 4, PSA 117.34, QED 0.47
Compound (SMILES): Cc1ccccc1[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: AIAHOWZTSKFLIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 463.32
Compound (SMILES): CC(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: GABSCVYRYNHLAP-VGMNWLOBSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 258.08
Compound (SMILES): COC1CN(C(=O)/C=C/c2ccncc2-c2ccc3[nH]ncc3c2)C1
InChIKey: PJNWMXKMWUHEML-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 146.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 334.38, ALogP 2.5, HBA 4, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): NC(=O)c1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: BBAHHGUKMNYZTL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 454.53, ALogP 4.55, HBA 6, HBD 2, PSA 103.27, QED 0.42
Compound (SMILES): COc1ccc(C2C3COc4ccccc4C3=NN2c2ccc(C(=O)O)cc2)cc1
InChIKey: LJVRJYQXEPMJHD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 400.43, ALogP 4.37, HBA 5, HBD 1, PSA 71.36, QED 0.7
Compound (SMILES): O=C(O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: YDKDTNVRKRYGIM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.58, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2c(c1)CC(=O)N2CCN1CCOCC1
InChIKey: OILQXXBPDUYXAW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by tripeptide substrate addition and measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.58, ALogP 3.47, HBA 6, HBD 2, PSA 87.9, QED 0.55
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MSFJZVZXNKNEKG-MMNOFVRBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 815.95, ALogP -2.98, HBA 12, HBD 9, PSA 315.13, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: FCUACKOZXDAMRK-NKFWYORWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2206.51
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1c(F)cccc1F
InChIKey: DAIGRCVJHXKEBR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 443.8, ALogP 5.24, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)C[C@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)nc1
InChIKey: FNQKAOQQZWUBBS-NDEPHWFRSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 607.55, ALogP 6.49, HBA 5, HBD 2, PSA 89.55, QED 0.17
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: YBYGHAUCNWHBNK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.55, ALogP 3.5, HBA 9, HBD 2, PSA 113.45, QED 0.46
Compound (SMILES): CCN1CCC(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIKey: BGKBXKRRVUCFLS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.56, ALogP 4.71, HBA 5, HBD 1, PSA 73.93, QED 0.53
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: MGZYKIDOACEPBX-HVWQDESWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 889.58, ALogP 0.52, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(Br)cc1cc(C(=O)O)c(=O)oc12
InChIKey: IFOGUCVJAXMZEF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 381.09, ALogP 2.06, HBA 6, HBD 2, PSA 135.02, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(Nc3ccccc3)ncc2Cl)cc1
InChIKey: IQNXVKFNNOMFIM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.76, ALogP 5.64, HBA 4, HBD 2, PSA 49.84, QED 0.63
Compound (SMILES): COc1cc2nc(C)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: LMGRXYCLENIEMO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.52, ALogP 2.8, HBA 9, HBD 3, PSA 121.73, QED 0.37