lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: VBTCNZAJBGNMOQ-UJLGHMMASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 41.53 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.55, ALogP 3.93, HBA 4, HBD 3, PSA 85.79, QED 0.41
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(CO)c(C3CCCCC3)c12
InChIKey: WKCPYEPKDUBIPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 261.32, ALogP 2.1, HBA 3, HBD 3, PSA 81.77, QED 0.77
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)N(C)C
InChIKey: NZZQZWQHKWTQRO-QPJKTJHZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine chloride as substrate by spectrophotometric based Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.62, ALogP 4.69, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): O=c1[nH]c(SCCN2CCN(CCSc3nc4ccccc4c(=O)[nH]3)CC2)nc2ccccc12
InChIKey: RHCZTJJJLXGIDT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human C-terminal His-tagged PARP1 expressed in baculovirus infected Sf9 cells using chicken core histone as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.65, ALogP 2.66, HBA 8, HBD 2, PSA 97.98, QED 0.29
Compound (SMILES): Oc1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1
InChIKey: JKLLNORGSRTDTG-MZJWZYIUSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 419.51, ALogP 6.86, HBA 5, HBD 2, PSA 57.51, QED 0.19
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BTVPOSNYXUQZTF-KXCTZEPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1342.55
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCc4cn(CCCCCCCC(=O)NO)nn4)cn1c23
InChIKey: HKWOLWSSADGSIF-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 599.66, ALogP 2.64, HBA 12, HBD 2, PSA 144.05, QED 0.14
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3ccc4ncccc4c3)oc2c1
InChIKey: VCQJUUFAUYBGTO-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 352.33, ALogP 4.61, HBA 5, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): CCO[C@@]12Cc3cc(-c4ccccc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RHJGECLAUHDBMY-CBZTZNMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.61, ALogP 5.2, HBA 5, HBD 1, PSA 54.82, QED 0.54
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](CC(C)[C@H]2O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: JSZUQPCUWLSQDN-XNBMOWNFSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1042.24
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(F)cc4)cccn23)cn1.Cl
InChIKey: WXMYYDOXYKITEL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: IYAKUGSWIVTFLG-MHWRWJLKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 264.29, ALogP 2.33, HBA 3, HBD 2, PSA 70.14, QED 0.56
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccnc1
InChIKey: NCSBPKRMLGFVBB-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 558.03, ALogP 5.28, HBA 7, HBD 3, PSA 124.7, QED 0.21
Compound (SMILES): C#CCCOC(c1ccccc1)c1cc(OCCNC(=O)C=C)c2cc(-c3n[nH]c4cc(C(F)F)ccc34)[nH]c2c1
InChIKey: OCRRFAHXKUXTRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 554.6, ALogP 6.46, HBA 4, HBD 3, PSA 92.03, QED 0.09
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1OC
InChIKey: FLIMRTXUPYBMEM-QGZVFWFLSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.49, ALogP 2.75, HBA 7, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): Cc1cc(SCc2ccccc2)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: JYYJVTRBEUANPY-JOCHJYFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 610.75, ALogP 7, HBA 5, HBD 2, PSA 70.13, QED 0.2
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)nc2c1
InChIKey: YKHRJDXBBFQWPZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 455.52, ALogP 4.38, HBA 7, HBD 3, PSA 130.02, QED 0.28
Compound (SMILES): Nc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIKey: CUMAIOKVIJOHQX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.25, ALogP 2.72, HBA 4, HBD 2, PSA 97.84, QED 0.42
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2cc(O)ccc12
InChIKey: LZNDAOKPOOIXKH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 303.32, ALogP 2.81, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): Cl.Clc1cncc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)c1
InChIKey: PVKSBMPVAXOXOX-UVXXMUEBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 327.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCOC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: MASVJIOKTQWYRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.86, ALogP 4.42, HBA 6, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)CN(C(C)=O)CC3)cc1N1CCOCC1
InChIKey: SUPPGYHTAHGWHH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 508, ALogP 2.9, HBA 8, HBD 2, PSA 113.1, QED 0.64
Compound (SMILES): Cl.Clc1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1
InChIKey: PVKSBMPVAXOXOX-MRALAVQDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): COc1cc(OC)c2c(C(=O)O)nc3c(OC)cccc3c2c1
InChIKey: SXBOAJWKXNELAR-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.31, ALogP 3.11, HBA 5, HBD 1, PSA 77.88, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCC3(CCNCC3)C2)c1
InChIKey: DJBOQHAPBAAZEH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.97, ALogP 3.49, HBA 5, HBD 2, PSA 84.66, QED 0.72
Compound (SMILES): C[C@H](NC1CCOc2cc(OCc3ccccc3F)ccc21)C(N)=O
InChIKey: MRHABSZMQQCALV-WHUIICBVSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.39, ALogP 2.69, HBA 4, HBD 2, PSA 73.58, QED 0.84
Compound (SMILES): C=CS(=O)(=O)NC1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: QFVONLVPWAQSQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using fluoresceinated peptide as substrate after 60 mins fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 376.48, ALogP 1.92, HBA 4, HBD 3, PSA 108.29, QED 0.74
Compound (SMILES): CNc1ccccc1C(=O)NCCN/C(=N\C#N)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: DRZSDLVZXSCGEI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Displacement of [125I]-aminopotentidine from rat H2R expressed in human COS7 cells incubated for 90 mins gamma counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 491.64, ALogP 2.93, HBA 6, HBD 4, PSA 113.81, QED 0.16
Compound (SMILES): CCCCCC(=O)N[C@@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIKey: YICVPOHIJJYJMN-HZPIKELBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 570.52, ALogP 5.93, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): CC[C@@]12C=C(CO/C(=N/c3ccccc3F)SC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: DUGYESQMPMYCNP-IXUGJBATSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 26160 nM (pChEMBL 4.579999923706055)
Descriptors: MW 475.63, ALogP 6.79, HBA 5, HBD 0, PSA 29.76, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PEBDDQPQTVCGOE-XTBCULCOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125I] incubated for 2 hrs by gamma counting method
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1055.29
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(C)cc4)c(C)c3c2)CC1
InChIKey: LVGTYILJQHLLFN-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 361.53, ALogP 4.85, HBA 2, HBD 2, PSA 31.06, QED 0.68
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2ccccc2)c1=O
InChIKey: UFOYJMJEYHTFLH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.4, ALogP 1.54, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): Cc1cccc2nc(-c3cccc(NC(=O)CCc4ccccc4)c3)[nH]c12
InChIKey: KVJYLEWGECVXJA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 355.44, ALogP 5.11, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc([N+](=O)[O-])ccc1CC3N(C)CC2
InChIKey: LNLWQXMVVFJRDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki = 2048 nM (pChEMBL 5.690000057220459)
Descriptors: MW 364.4, ALogP 3.37, HBA 5, HBD 0, PSA 64.84, QED 0.47
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCC2
InChIKey: QRCRWCOSVLZYNK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 481.44, ALogP 5.82, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2ncc(F)cc12
InChIKey: WSDDOMRMKDVMND-SYYKKAFVSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 581.76, ALogP 5.12, HBA 7, HBD 2, PSA 92.25, QED 0.34
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc(F)cc1
InChIKey: AALNLMBLBRMNNM-XXEPIXAJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 27546.6 nM (pChEMBL 4.559999942779541)
Descriptors: MW 513.72, ALogP 6.83, HBA 4, HBD 2, PSA 62.72, QED 0.26
Compound (SMILES): Cc1ccc2cc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)ccc2n1
InChIKey: LESZNGMDDFKRPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 2 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.41, ALogP 3.16, HBA 8, HBD 2, PSA 124.75, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: SERUILCRBFSJCW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.53, ALogP 6.02, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC1CN2CC(C)(C)c3cccc(c32)CN1
InChIKey: JHDOBWGFBFDSFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.33, ALogP 2.28, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)[C@H](NC(=O)c3ccccc3)C3CCCCC3)CC2)C1=O
InChIKey: WKVGYDZUXUMBNA-HHHXNRCGSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 545.68, ALogP 2.78, HBA 5, HBD 2, PSA 102.06, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)C=C2c2ccc(Cl)cc2)cc1
InChIKey: IOIGWRKHUXCBJS-GHRIWEEISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 isolated from rat seminal vesicles assessed as reduction of PGG2 to PGH2 using arachidonic acid substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 504.92, ALogP 5.48, HBA 3, HBD 1, PSA 80.47, QED 0.48
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2ccc(Cl)cc2)C1
InChIKey: WUQZKEBHKJIVEU-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 285.82, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-n2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)cc1
InChIKey: UOXKCYYVOWWOIS-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 511.35, ALogP 6.14, HBA 4, HBD 2, PSA 71.84, QED 0.39
Compound (SMILES): COc1ncccc1-c1ccc(COC2CN(C#N)C2)cc1
InChIKey: SPXOXHNZZYXODQ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 295.34, ALogP 2.44, HBA 5, HBD 0, PSA 58.38, QED 0.79
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)CC2CCCCC2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: WROUWBKKZGAMSP-JMAPEOGHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 527.67, ALogP 5.02, HBA 4, HBD 5, PSA 129.33, QED 0.18
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1
InChIKey: RIMRVERSFDYITK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 544.66, ALogP 5.35, HBA 8, HBD 3, PSA 100, QED 0.25
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: ZEDBYPMEKAQCCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 127.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.45, ALogP 3.12, HBA 7, HBD 2, PSA 110.77, QED 0.41
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: JPTBPKYULKDEBD-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.01, ALogP 4.12, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): N=C(N)NCc1ccc(OCCOCCOCCOCCOCCOCCOCCn2cc(COc3c(I)cc(Oc4c(I)cc(CC(=O)O)cc4I)cc3I)nn2)cc1
InChIKey: DVWARFPIVDNTDK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to purified integrin alphaVbeta3 receptor (unknown origin) incubated for 2 hrs
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1284.46
Compound (SMILES): O=C(NO)c1ccc(CNCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIKey: SBEJXZIUERAUGI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorimetry analysis
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.96, ALogP 4.88, HBA 4, HBD 3, PSA 64.6, QED 0.28
Compound (SMILES): COC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1
InChIKey: FCMIGMVPLBUGMW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 242.23, ALogP 1.56, HBA 4, HBD 0, PSA 60.44, QED 0.58
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1
InChIKey: MCVWJULZOZZYRL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.45, ALogP 4.79, HBA 5, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): O=C(O)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: SBCHJQXFHLWCBJ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 241.25, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): COC(=O)c1cccc(CSc2ccccc2)c1
InChIKey: URECULOMFFFPEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor by fluorimetric analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 258.34, ALogP 3.77, HBA 3, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): CN(C)C[C@H]1CC[C@H](Nc2c(C(N)=O)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1
InChIKey: YCNBKHNGUIOJLY-CTYIDZIISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.42, ALogP 4.94, HBA 6, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(N)c1=O
InChIKey: CZZQZFXOEHRQFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 433.51, ALogP 2.11, HBA 7, HBD 2, PSA 106.38, QED 0.66
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1
InChIKey: VHRKRBVEDXESKH-DABQJJPHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 423.4, ALogP 2.69, HBA 9, HBD 1, PSA 93.61, QED 0.67
Compound (SMILES): CC(C)CC(=O)Nc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: UZKWDBBSCOPKKS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 377.45, ALogP 3.27, HBA 5, HBD 2, PSA 88.39, QED 0.69
Compound (SMILES): Clc1ccc2c3c1CCCN3CCNC2
InChIKey: DKARIJISHPVSNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 222.72, ALogP 2.2, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NS(=O)(=O)C4CC4)CC3)c12
InChIKey: SBIOTIMRJUYQBT-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.44, ALogP 1.67, HBA 4, HBD 3, PSA 107.71, QED 0.78
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1cn(Cc2ccncc2)cc1C(=O)O
InChIKey: DLUGYUHWDXOBHY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 433.42, ALogP 2.96, HBA 8, HBD 3, PSA 143.37, QED 0.38
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: BQWVVECQDZOIDS-DXLYGPJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 614.7, ALogP 2.25, HBA 7, HBD 7, PSA 205.57, QED 0.1
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccnc5[nH]ccc45)cc3c2=O)c1
InChIKey: KAWWWOFUKPBPQJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.45, ALogP 4.06, HBA 6, HBD 1, PSA 72.8, QED 0.5
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc3ccccc23)cc1
InChIKey: ICWICQQASBFCPL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.36, ALogP 4.44, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN(C)C)nc1)c1ccccc1
InChIKey: PASJXOGTOAZNMF-DQSJHHFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 507.59, ALogP 4.96, HBA 7, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(O)c2)CC1
InChIKey: BLMXJZMAOSBIQS-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 237.26, ALogP 1.05, HBA 5, HBD 1, PSA 69.85, QED 0.61
Compound (SMILES): C=CCn1c(O)cc(=O)nc1SC(C)CC
InChIKey: PXJPWNJSJXLYGY-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 240.33, ALogP 2.03, HBA 5, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3F)cc(NCCCCCCN)nc12
InChIKey: DMPMAUSQDWOMRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.53, ALogP 4.53, HBA 6, HBD 3, PSA 80.27, QED 0.41
Compound (SMILES): CCn1sc(=O)n(Cc2ccc(Cl)cc2)c1=O
InChIKey: YIKVTDZLKGEERD-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.74, ALogP 1.79, HBA 5, HBD 0, PSA 44, QED 0.85
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1c1ccccc1
InChIKey: GRJUTCRGMYGLQC-NRFANRHFSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 318.46, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1cncc-2c1
InChIKey: YTKKPJMROVCPCC-VFRFXQOFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 599.03, ALogP 7.24, HBA 6, HBD 2, PSA 109.86, QED 0.31
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CCN(C)CC4)nc23)cc1OC
InChIKey: ZVVQDNWRXSSQDL-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.57, ALogP 4.17, HBA 8, HBD 2, PSA 89.94, QED 0.45
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PKERXAQSXFSAIU-GVDBMIGSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 478.49, ALogP -0.82, HBA 11, HBD 3, PSA 184.42, QED 0.39
Compound (SMILES): O=C1c2ccccc2-c2cn[nH]c21
InChIKey: BPMLDDSWSPCZKS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human HeLa cells transfected with HRE-firefly luciferase and cytomegalovirus-promoter expressing Renilla luciferase incubated for 12 hrs under 1% O2 condition by dual luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.17, ALogP 1.62, HBA 2, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCCC(=O)O)C4)C3)cnc12
InChIKey: ZAWHHCHWSWPMPE-MSOLQXFVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 531.49, ALogP 5.06, HBA 7, HBD 1, PSA 87.38, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cn(C2CCC2)cn1)c1cc(Br)cc(Cl)c1O
InChIKey: PJAVKNBPZPRFPY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.69, ALogP 3.53, HBA 5, HBD 2, PSA 84.22, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2ccc(C#CC(C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CCN1
InChIKey: MTGOMOFZGZTNJN-YAOANENCSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 209.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.58, ALogP 3.22, HBA 8, HBD 4, PSA 101.99, QED 0.35
Compound (SMILES): CCn1cc(NC(=O)OCc2cccc(Cl)c2Cl)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: GDOJRFWHFWCULV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 559.52, ALogP 6.8, HBA 7, HBD 2, PSA 79.62, QED 0.26
Compound (SMILES): COc1cccc(-c2cncn2C2CCCCC2)c1
InChIKey: ZTZZIHTZRDGGLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of interaction of HIV-1 IN with LEDGF/p75 (unknown origin) preincubated with enzyme for 30 mins followed by further incubation with LEDGF/p75 for 1 hr by Alphascreen assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 256.35, ALogP 4.06, HBA 3, HBD 0, PSA 27.05, QED 0.83
Compound (SMILES): Clc1nc2ccccc2c2nnc(/N=C/C=C/c3ccccc3)n12
InChIKey: JEADLZPXIVXHEE-XCHVBMRISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-TK using PTK substrate after 40 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 333.78, ALogP 4.35, HBA 5, HBD 0, PSA 55.44, QED 0.41
Compound (SMILES): O=C(/C=C/C(F)(F)F)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: XLCLAYHYRNUKMD-VOTSOKGWSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.39, ALogP 5.26, HBA 3, HBD 3, PSA 82.8, QED 0.2
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3cc4ccccc4[nH]3)nccc12
InChIKey: IVSRLDKMCBPOCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.47, ALogP 4.4, HBA 5, HBD 1, PSA 63.27, QED 0.56
Compound (SMILES): CC(C)(CCc1ccccc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: WAOVOGVFRYXZSG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.03236 nM (pChEMBL 10.489999771118164)
Descriptors: MW 370.45, ALogP 2.76, HBA 5, HBD 4, PSA 90.82, QED 0.6
Compound (SMILES): C=CC(C)(C)[C@@]12C[C@@H]3C(=O)N4[C@H](C[C@@]5(C(C)(C)C=C)c6ccccc6N[C@@H]45)C(=O)N3[C@@H]1Nc1ccccc12
InChIKey: VKEAHNPKYMHYJJ-AWAUJLNSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21 (DE3) cells using PNPP as substate preincubated for 5 mins followed by substrate additon and measured after 15 mins
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 508.67, ALogP 5.01, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccnc(N)c3)nc2c1N[C@H]1CC[C@H](CN2CCOCC2)CC1
InChIKey: IPBHLHLMZTZCIL-KESTWPANSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 490.61, ALogP 3.75, HBA 9, HBD 2, PSA 115.49, QED 0.48
Compound (SMILES): N[C@@H](Cc1cc(Br)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: FLZBERKCPNJGFB-LBPRGKRZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 729.87, ALogP 4.72, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): CC1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2C(F)(F)F)CC1
InChIKey: VVJSZYWIEBDKTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in baculovirus infected insect cell microsomes using fluorescent substrate in presence of NADPH by fluorescence assay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.53, ALogP 5.03, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIKey: QILZXINUWHTFRW-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.78, ALogP 7.2, HBA 7, HBD 1, PSA 84.24, QED 0.23
Compound (SMILES): Cc1ccc2c3c1C(C)(C)CN3CCNC2
InChIKey: ZQIFEXUPZUTKGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 216.33, ALogP 2.2, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(C)c2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: OXTSNXXVWGKOMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 473.58, ALogP 3.65, HBA 8, HBD 1, PSA 77.07, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(C[C@H]3CS[C@@]4(CCCCc5ccccc54)S3)CC2)cc1
InChIKey: BQQVHGNECOAVRL-YLQNXEDKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 423.69, ALogP 6.37, HBA 3, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): Cn1c(=O)n([C@H]2C[C@H](c3nnc(-c4ccncn4)n3-c3ccccc3Cl)C2)c2ccc(C#N)cc21
InChIKey: KBJDIRAJFGATGU-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 482.94, ALogP 4.02, HBA 9, HBD 0, PSA 107.21, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc4cc(C)[nH]c4c3)C[C@H]2C)c(F)c1
InChIKey: JDELRJPMXYHEDY-HZPDHXFCSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.49, ALogP 4, HBA 3, HBD 1, PSA 65.64, QED 0.69
Compound (SMILES): CC(=O)N1CC[C@H](Oc2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1
InChIKey: PSRAQHWFXUQJBU-INIZCTEOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.88, ALogP 3.63, HBA 4, HBD 0, PSA 62.74, QED 0.79
Compound (SMILES): O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: SSAOWRVGWUAING-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 308.36, ALogP 3.63, HBA 4, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(CN4CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: KYFFOTIQIINKTF-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.58, ALogP 4.5, HBA 6, HBD 0, PSA 47.06, QED 0.53
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(Br)cccc3s2)cc(OC)c1OC
InChIKey: OOVLSTNISTYZQS-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 560.51, ALogP 5.4, HBA 7, HBD 1, PSA 72.92, QED 0.42