lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(Nc3ccc(N4CCOCC4)cc3)c3ccccc3nc2c1
InChIKey: IHBKDAUSAHOUAN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.44, ALogP 4.97, HBA 4, HBD 1, PSA 37.39, QED 0.53
Compound (SMILES): O=C(O)c1ccc2nc([C@H]3CC34CCN(c3nc(OCc5ccc(Cl)cc5F)ncc3F)CC4)n(Cc3ncco3)c2c1
InChIKey: WILKMUORCUNTDL-HXUWFJFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 607.02, ALogP 5.85, HBA 9, HBD 1, PSA 119.4, QED 0.23
Compound (SMILES): CCc1c(C(=O)O)c(S(N)(=O)=O)c(CC)n1C
InChIKey: XSESKJZGUOEQOI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using IPM as substrate incubated for 5 mins
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 260.31, ALogP 0.5, HBA 4, HBD 2, PSA 102.39, QED 0.82
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3cccnc3)c2c1)c1ccc(F)cc1
InChIKey: NUFOIERLQIZTQS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 332.34, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CCN(c1cc(-c2ccc(NC(=O)c3cc(C(C)C)c(O)cc3O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ROPIWMDJLYOLTQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 666.82, ALogP 6.69, HBA 7, HBD 5, PSA 143.99, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)NCCCCC(N)=O
InChIKey: XGGNDAOPHPLHFW-PVNIVXITSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 916.02, ALogP -0.53, HBA 12, HBD 9, PSA 360.89, QED 0.06
Compound (SMILES): CC(O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: KDKLPUURJCLBKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 230.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 238.29, ALogP 3.28, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): CC(C(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OC(F)(F)O3)CC1)C1COC1
InChIKey: DIILHJLGZSNKTM-HWKANZROSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.4, ALogP 1.97, HBA 5, HBD 0, PSA 68.31, QED 0.71
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: AWIMCQNUPFHNLK-DJNXLDHESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 540.46, ALogP 3.52, HBA 7, HBD 2, PSA 105.04, QED 0.5
Compound (SMILES): CN(C)c1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: USBWZVQXNOZXFX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 442.37, ALogP 5.46, HBA 6, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): CC1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: CAWLYEPVPHOVJB-PNAGJKIOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 763.94, ALogP 5.1, HBA 5, HBD 3, PSA 127.92, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=S)Nc3ccc(F)cc3)C2)nc1
InChIKey: ZLHNFAACGAYJNG-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): N#Cc1ccc(N(CSc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: NNZVOGGMOYKVNC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 323.38, ALogP 2.87, HBA 7, HBD 1, PSA 77.97, QED 0.57
Compound (SMILES): COC(=O)C1CCC(NC(=O)C#Cc2cnc(Nc3ccc(C#N)cc3)nc2Oc2c(C)cc(C#N)cc2C)CC1
InChIKey: ROIBJOHEFFPIQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 548.6, ALogP 4.57, HBA 9, HBD 2, PSA 150.02, QED 0.33
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cc(-c2nccs2)ccc1F
InChIKey: OFHSPEKSWQTWLL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 172.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 322.36, ALogP 3.94, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CCOc1cccc2cc(CNCC[C@H]3CC[C@H](NC(=O)C4CC4)CC3)oc12
InChIKey: ADFNMOVNQSHFOR-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.52, ALogP 4.4, HBA 4, HBD 2, PSA 63.5, QED 0.63
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccs1
InChIKey: XQLJKVUBWFWJHH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 322.35, ALogP 3.07, HBA 6, HBD 1, PSA 89.25, QED 0.7
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1Cl
InChIKey: AQBQXUGZRMIRIE-PIPMEXSNSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 558.1, ALogP 3.18, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(Br)n3n2)CC1
InChIKey: VVWSRAZIHOAUKP-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.48, ALogP 3.7, HBA 8, HBD 3, PSA 117.65, QED 0.44
Compound (SMILES): O=C1C=C(Sc2ccc(F)cc2)C(=O)c2c(O)cccc21
InChIKey: BLOAEHAYJXOIAI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 300.31, ALogP 3.59, HBA 4, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(C(=O)Nc4ccc5c(cnn5C)c4)c4ccccc43)C2)C1
InChIKey: YJAFTDOEAVKDMF-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.51, ALogP 3.52, HBA 6, HBD 1, PSA 85.05, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: GKDWHTVQRMOORS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 740.18, ALogP 9.38, HBA 6, HBD 1, PSA 82.03, QED 0.16
Compound (SMILES): O=C1NC(NC2COC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YKFHBMIPXGSMRS-JYOAFUTRSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.34, ALogP 1.11, HBA 6, HBD 2, PSA 75.61, QED 0.81
Compound (SMILES): Cc1ccc(C2=C(c3cn(CCCn4ccnc4)c4cc(Br)ccc34)C(=O)NC2=O)cc1
InChIKey: UPRBGBAQCBAQAE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.37, ALogP 4.57, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccccc1
InChIKey: DIGFSGPGNAHCKT-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 515.57, ALogP 2.91, HBA 8, HBD 3, PSA 146.16, QED 0.28
Compound (SMILES): CCC(C(=O)Nc1ccc(/C=C/C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: BMEPAMHXMUVZJW-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 400.48, ALogP 4.45, HBA 4, HBD 3, PSA 97.11, QED 0.4
Compound (SMILES): CCn1c2ccc(OC(C)C)cc2c2cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: ZONYHMNYWUUUKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.59, ALogP 4.94, HBA 5, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cnc4ccc(N5CCO[C@@H](C)C5)nn34)cc12
InChIKey: YHNTYSIPXOSJTG-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 348.41, ALogP 2.81, HBA 6, HBD 1, PSA 71.34, QED 0.6
Compound (SMILES): CCCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIKey: BYHDKWLMHQFITP-RMKNXTFCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 26460 nM (pChEMBL 4.579999923706055)
Descriptors: MW 391.26, ALogP 4.85, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(CC[C@@]3(C)CC[C@H]([C@@H](C)C(=O)O)OO3)[C@@H](C)CC[C@]12C
InChIKey: SQNNYRWDFNZPBJ-CTTBUFIDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.58, ALogP 6.16, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CC(=O)c1ccc(C(=O)N2Cc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc3C2(C)C)cc1
InChIKey: HZFDHMIAZFVDSP-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.61, ALogP 4.94, HBA 6, HBD 1, PSA 91.42, QED 0.39
Compound (SMILES): Cc1ccc2c(n1)CC1(CCN(c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)CC1)[C@@H]2N
InChIKey: RFYWVDVFMZNBBB-JOCHJYFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.05, ALogP 4.35, HBA 9, HBD 2, PSA 119.73, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N2CCc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C#N)cc4C)c3C2)cc1
InChIKey: DPOLHNUBRINGRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 514.59, ALogP 5.88, HBA 7, HBD 1, PSA 114.93, QED 0.35
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cn(-c3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: GYLIVUPYPQLPLM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.72, ALogP 6.21, HBA 5, HBD 0, PSA 48.01, QED 0.33
Compound (SMILES): Cl.Cl.NCCCC(=O)OCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: LEFKFKCAMVAURB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.6, ALogP 2.28, HBA 8, HBD 1, PSA 97.87, QED 0.48
Compound (SMILES): Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(O)cc3)S2)c1
InChIKey: JYNLOXUHBIQTIO-YBEGLDIGSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in rat FRT cells
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 324.41, ALogP 3.9, HBA 4, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: RQLLUKPZDYQBPP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.45, ALogP 5.36, HBA 4, HBD 0, PSA 70.58, QED 0.36
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)C1CCCCCC1
InChIKey: YMXGGZBLZCJYIK-GOSISDBHSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.63, ALogP 3.91, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): O=C1/C(=C\c2ccncc2)Cc2c(O)cccc21
InChIKey: BQBDUNUCJDXMNP-FLIBITNWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 21978.6 nM (pChEMBL 4.659999847412109)
Descriptors: MW 237.26, ALogP 2.61, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc2c1C(=O)N(C1CC1)CC2
InChIKey: NCQKIKYQHVNIMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 462.55, ALogP 2.88, HBA 7, HBD 0, PSA 68.54, QED 0.54
Compound (SMILES): NCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: TXECHUJQVZWGLU-INIZCTEOSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 418.45, ALogP 2.5, HBA 6, HBD 4, PSA 152.09, QED 0.36
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cccc(-c4nncn4C4CCCCC4)n3)c(=O)[nH]c21
InChIKey: KAEIXLRJPZBZPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.46, ALogP 3.69, HBA 8, HBD 2, PSA 123.38, QED 0.45
Compound (SMILES): N#Cc1ccc(N(CCc2ccc(O)c(Cl)c2)n2cnnc2)cc1
InChIKey: FNNAWCRFXUVMCD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.2799 nM (pChEMBL 9.550000190734863)
Descriptors: MW 339.79, ALogP 3.02, HBA 6, HBD 1, PSA 77.97, QED 0.77
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: MNULHNJDCIVGAO-JAXRLVAPSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as dissociation constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1042.97
Compound (SMILES): CCCN(C)c1ccc(CN2CCC3(CC2)CC(Oc2cccc(Oc4ccccc4)c2)CO3)cc1
InChIKey: IGKWQNSSYKKOJI-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.66, ALogP 6.53, HBA 5, HBD 0, PSA 34.17, QED 0.34
Compound (SMILES): N#Cc1ccc(N(CCc2coc3cc(O)ccc23)n2cnnc2)cc1
InChIKey: QOASKEURYPHNHK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 345.36, ALogP 3.11, HBA 7, HBD 1, PSA 91.11, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1ccc(Cl)cc1O
InChIKey: MHIORHMJZQCAJP-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 408.67, ALogP 6.4, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3ccc4c(c3)C3(CC3)CO4)c(=O)n(-c3ccc(OC(F)F)cc3)c2c1
InChIKey: KLYHTUIUEQJPDW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 475.49, ALogP 6.08, HBA 5, HBD 0, PSA 49.69, QED 0.34
Compound (SMILES): Cn1cc(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: MSQXMBXEWALYGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.39, ALogP 3.46, HBA 4, HBD 1, PSA 73.8, QED 0.61
Compound (SMILES): CNc1nc(NC[C@](C)(N)c2ccccc2)nc2c1cnn2C
InChIKey: NJKQEGSCWBJSDV-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 311.39, ALogP 1.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sccc23)nc1
InChIKey: DVQPQOCRSGNLGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.37, ALogP 2.23, HBA 7, HBD 1, PSA 84.84, QED 0.8
Compound (SMILES): O=C1Nc2ccc(NCc3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: DYCCSMYQSPZHCH-PDGQHHTCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.38, ALogP 4.12, HBA 2, HBD 3, PSA 56.92, QED 0.63
Compound (SMILES): CC(C)(C)C(O)C(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: RXHWOONHEOUJCO-FNORWQNLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.42, ALogP 2.1, HBA 5, HBD 1, PSA 79.31, QED 0.77
Compound (SMILES): CCC(c1cc(C)c2nc[nH]c2c1)n1cc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cn1
InChIKey: XBRZGRISICPSOA-YQAGWJQESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC substrate by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 537, ALogP 5.55, HBA 6, HBD 2, PSA 105.14, QED 0.36
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NYGQAXDCQZTLSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 566.03, ALogP 2.93, HBA 4, HBD 2, PSA 132.82, QED 0.43
Compound (SMILES): Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(O)cc4)c3c(=O)[nH]2)ccc1F
InChIKey: SPXLTXBPZDIKJT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.46, ALogP 3.77, HBA 5, HBD 3, PSA 104.31, QED 0.39
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: LLNURPOWMDHYAG-LIONHTAISA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 562.51, ALogP 5.56, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): C#Cc1cc[n+](C)cc1
InChIKey: WXYZEVYJGPBUNG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 118.16, ALogP 0.49, HBA 0, HBD 0, PSA 3.88, QED 0.34
Compound (SMILES): COc1nnc(NC(=O)c2ccnc(C#N)c2-c2cc(Cl)ncc2OC)s1
InChIKey: ITARNVBPTSSCMG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.82, ALogP 2.79, HBA 9, HBD 1, PSA 122.91, QED 0.65
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3ccccc23)cc1
InChIKey: YWCFECFIMPYNMP-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 350.42, ALogP 4.9, HBA 3, HBD 0, PSA 45.79, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(C(C)(C)NC(=O)O[C@@H]3CN4CCC3CC4)cs2)cc1
InChIKey: CITPENGBQDKNTB-QGZVFWFLSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 401.53, ALogP 3.87, HBA 6, HBD 1, PSA 63.69, QED 0.82
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc3ccccc3c2)cc1.[I-]
InChIKey: ZJNHKRJZSPKDJR-CALJPSDSSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 374.55, ALogP 6.27, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): CNC(=O)C(=O)CC[C@H](NC(=O)c1cc2ccccc2o1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIKey: FDKBNYBEIVWLPW-MWCAFGEISA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant His6-tagged TG2 expressed in insect cells assessed as reduction in incorporation of dansylcadaverine into N,N-dimethylcasein measured for 30 mins by fluorescence assay
Measurement: IC50 <= 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 615.69, ALogP 2.37, HBA 8, HBD 4, PSA 168.61, QED 0.24
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3cc(OC(=O)C(C)(C)C)ccc3o1)C2
InChIKey: MMTAEAUVAUORNE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 697.25, ALogP 6.56, HBA 8, HBD 1, PSA 124.38, QED 0.09
Compound (SMILES): CNc1n[nH]c2ncc(-c3nnc4n3C(c3ccc(Cl)cc3)CC4)cc12
InChIKey: BYHYGGAAYFMWMK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 365.83, ALogP 3.45, HBA 6, HBD 2, PSA 84.31, QED 0.58
Compound (SMILES): CNC1(C)CCN(c2cnc3nc(Sc4ccnc(N)c4Cl)ccc3n2)CC1
InChIKey: GSOVNVHPLHWGDA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 415.95, ALogP 3.38, HBA 8, HBD 2, PSA 92.85, QED 0.67
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1cccc(Cl)c1
InChIKey: IURDZXWYYGBBOU-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 386.81, ALogP 3.22, HBA 3, HBD 3, PSA 100.87, QED 0.61
Compound (SMILES): Cn1cnc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: PKBNTMLJKDPPHG-GDNBJRDFSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4cn(-c5cccc(F)c5)nn4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: NUKZTDXCKXQEFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 553.6, ALogP 6.2, HBA 7, HBD 1, PSA 90.52, QED 0.26
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)NCCN3CCN(C)CC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIKey: NRKIPSOAUPGZLB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 482.63, ALogP 4.19, HBA 6, HBD 1, PSA 66.29, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1OP(=O)(O)O)NCC[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DKQIQGYTBXNJCV-XKNKYKOPSA-N
Target: Alpha-L-iduronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P35475
Assay: Inhibition of human recombinant alpha-L-iduronidase using 4-methylumbelliferyl-alpha-iduronide as fluorogenic substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.32, ALogP -1.86, HBA 8, HBD 7, PSA 203.08, QED 0.23
Compound (SMILES): O=C(O)CCc1nc2c(Cl)cccc2c(=O)n1CC(=O)NCC1CCCO1
InChIKey: ICBFKGWSVGIEND-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.83, ALogP 1.36, HBA 6, HBD 2, PSA 110.52, QED 0.73
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3Cl)cc2/C1=C/c1ccc[nH]1
InChIKey: WGNOBABJFGDWGX-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 367.81, ALogP 4.91, HBA 2, HBD 3, PSA 56.92, QED 0.57
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(N)c(F)c3)oc12
InChIKey: RVEYJVGYMYKYSD-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 395.39, ALogP 4.36, HBA 6, HBD 1, PSA 83.92, QED 0.41
Compound (SMILES): C=CCNC(=S)Nc1cc(C(=O)Nc2ccc(F)c(C)c2)c(C)cc1F
InChIKey: BPRUTWSXZJFFDR-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of fluorescent-labeled capsid assembly in Hepatitis B virus incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.44, ALogP 4.31, HBA 2, HBD 3, PSA 53.16, QED 0.54
Compound (SMILES): CC(=O)NC(CC(=O)Nc1nc(C(C)=O)cs1)c1ccc(C)cc1
InChIKey: JXICZAUTBOBMMU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 345.42, ALogP 2.86, HBA 5, HBD 2, PSA 88.16, QED 0.79
Compound (SMILES): CCOc1ccc(Cc2nc3cc(OC(=O)N4CCCC4)ccc3n2CCC(C)C)cc1
InChIKey: QYXWJSDYNHWKGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.57, ALogP 5.67, HBA 5, HBD 0, PSA 56.59, QED 0.46
Compound (SMILES): CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OP(=O)([O-])OC1=Cc2c(F)cccc2Sc2ccccc21.[Na+]
InChIKey: TZOJYDJGKKFDGQ-BSRVYZCGSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 460.51, ALogP 7.14, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): COc1ccc(CCN(C)C(=O)c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC
InChIKey: KRGAQRHQIRUDBN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.46, ALogP 3.09, HBA 8, HBD 0, PSA 96.15, QED 0.51
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: CRLNRKLEXXPAHH-PRIMNGNOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of R-PIA from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.54, ALogP 2.65, HBA 9, HBD 3, PSA 110.08, QED 0.44
Compound (SMILES): CC(C)(C)n1c(-c2ccccc2)nc2c(OCc3ccccc3)ncnc21
InChIKey: SWFLESJYTXCHFZ-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin) in presence of 33P-ATP radiolabeled kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.45, ALogP 4.83, HBA 5, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)Nc1ccc(C(=O)NO)cc1)CCCC3
InChIKey: MUMLRNZRMHNDNB-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 561.07, ALogP 5.21, HBA 8, HBD 3, PSA 121.5, QED 0.23
Compound (SMILES): C[n+]1ccnc(C#N)c1
InChIKey: MMAPITDUIFJZAW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 120.13, ALogP -0.22, HBA 2, HBD 0, PSA 40.56, QED 0.44
Compound (SMILES): COc1cc2nn(CCC(C)(C)O)c(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: NIVXKXJUPHEDHS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.43, ALogP 4.18, HBA 6, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4ccccc4C(F)(F)F)noc3C3CC3)cc2)cc1
InChIKey: YHGKLNPKFIHCFF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 493.48, ALogP 7.11, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)cc1NCC1CC1
InChIKey: GAQZBUDOECZPKY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC assessed as reduction in LPS-induced TNF level preincubated for 30 mins followed by LPS-stimulation and measured after 6 hrs by MSD assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 1.87, HBA 8, HBD 2, PSA 106.21, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(NCc3cnc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1
InChIKey: IWJWNLDUWMMKBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 552.98, ALogP 5.37, HBA 9, HBD 4, PSA 138.33, QED 0.19
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: ADEDXTOYVWWVDV-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 20.98 nM (pChEMBL 7.679999828338623)
Descriptors: MW 554.71, ALogP 3.68, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): N#Cc1ccc(Nc2nc(N)n(S(=O)(=O)c3cccc4cc(C#N)ccc34)n2)cc1
InChIKey: QYGQMRAJVGLONJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.44, ALogP 2.74, HBA 9, HBD 2, PSA 150.48, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3C[C@@H](C)N[C@@H](C)C3)nc2N1C1CCCC1
InChIKey: UBHSIXJDGMNJFU-JXALWOEJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 576.75, ALogP 3.3, HBA 9, HBD 2, PSA 106.17, QED 0.51
Compound (SMILES): COc1c(COc2ccc(OCc3cccc(C#N)c3)c(CNCCNC(C)=O)c2)cccc1-c1ccccc1
InChIKey: OQGVEHKDFLRILC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 535.64, ALogP 5.62, HBA 6, HBD 2, PSA 92.61, QED 0.22
Compound (SMILES): Cc1nn(C)cc1Nc1ncc2c(N)cc(-c3cnc4c(c3C)NCCO4)cc2n1
InChIKey: PGFGTLLFFBFTAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.46, ALogP 3.17, HBA 9, HBD 3, PSA 115.8, QED 0.45
Compound (SMILES): O=C(NCCCn1ccc2cnc(Nc3cccc(CN4CCN(C5COC5)CC4)c3)nc21)C1CCC1
InChIKey: GXIFSGFIIXZIBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin) incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.65, ALogP 3, HBA 8, HBD 2, PSA 87.55, QED 0.41
Compound (SMILES): CCNC1=N/C(=N/c2c(Cl)cccc2Cl)CN1.Cl
InChIKey: SDOYEIKPEQBRHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in HEK cells by automatic patch clamp analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.15, ALogP 2.59, HBA 3, HBD 2, PSA 48.78, QED 0.87
Compound (SMILES): N#Cc1ccc(-c2cncc(N)c2)cc1F
InChIKey: SPCLOPNFCHBEKH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 213.22, ALogP 2.34, HBA 3, HBD 1, PSA 62.7, QED 0.79
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: GCVSXTNABUUMAM-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.41, ALogP 6.13, HBA 3, HBD 0, PSA 15.71, QED 0.51
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2c1ccc(O)c2O
InChIKey: WDMQPURWPBXEMP-XGICHPGQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(OCc4ccccc4)cc3)c2)cc1
InChIKey: BIFRNKHUZHRQGI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 4.38, HBA 5, HBD 3, PSA 100.55, QED 0.27