lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIKey: KZTLYWHETNSNMZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [32P]S1P from human recombinant S1PR3 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.97, ALogP 3.12, HBA 9, HBD 2, PSA 129.89, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)nc2)CC1
InChIKey: PUWXPMFEDYRLTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.39, ALogP 4.15, HBA 8, HBD 2, PSA 87.38, QED 0.55
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C(F)(F)F)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: YXJORAFRRFTOMV-MSOLQXFVSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 524.98, ALogP 3.55, HBA 6, HBD 2, PSA 90.46, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OCCCCN(CNCc1ccccc1)CNCc1ccccc1
InChIKey: SRWMCJXGMSTNHF-XUTLUUPISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as measuring amount of 4-hydroxyquinoline using kynuramine as substrate incubated for 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 618.82, ALogP 6.25, HBA 6, HBD 2, PSA 66.07, QED 0.08
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CC[C@H](c3ccncc3)C[C@H]2C)c1
InChIKey: VZCZWMCVWVMSHB-MDZRGWNJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time dependent inhibition of CYP1A2 in pooled human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 8800 nM (pChEMBL 5.056000232696533)
Descriptors: MW 353.47, ALogP 4.13, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC(NC(=O)C4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 2053 nM (pChEMBL 5.690000057220459)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): CC(C)c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: DBTXTRWBTMBPLO-INNPVCQVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 557.7, ALogP 3.46, HBA 10, HBD 2, PSA 124.44, QED 0.45
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FHLUCGJGEKUBEX-LPOYZYTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.332 nM (pChEMBL 9.479999542236328)
Descriptors: MW 486.66, ALogP 4.45, HBA 4, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: PXXWACMKUYEVOD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.4, ALogP 3.38, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(CNC(=O)c3ccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)cc3)cc2)C(C)(C)C)cc1
InChIKey: PJYZWCPLYVFKHH-PNWJTEEHSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1060.21
Compound (SMILES): COc1cccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: BXIXAVMJHWVWHC-NKYRPOHVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 457.49, ALogP 0.86, HBA 11, HBD 4, PSA 144.01, QED 0.4
Compound (SMILES): NCC(=CF)COc1ccccc1
InChIKey: QECALCOIXVDTFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 181.21, ALogP 1.88, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): O=C(c1ccc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)nc23)cc1)N1CCCC1
InChIKey: BDSZDRUCZASOJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 467.57, ALogP 4.36, HBA 5, HBD 1, PSA 74.35, QED 0.47
Compound (SMILES): O=C(CCCCn1cc(-c2ccc3ncnc(Nc4ccccc4F)c3c2)nn1)NO
InChIKey: GFQVWAVVNKSCBU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 421.44, ALogP 3.45, HBA 8, HBD 3, PSA 117.85, QED 0.23
Compound (SMILES): O=C(O)/C=C/c1ccc2noc(-c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: SDZIRXZVVVJXPI-KRXBUXKQSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 349.26, ALogP 4.49, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): CCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: SRGXDTXRRBRWOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.41, ALogP 2.1, HBA 7, HBD 2, PSA 111.38, QED 0.78
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1.Cl.Cl
InChIKey: XRYVFZXIDAULKH-NVJADKKVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 315.38, ALogP 1.11, HBA 3, HBD 4, PSA 121.08, QED 0.36
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(-c4ccncc4)cc3)c2c1
InChIKey: JUGPLHHOVRZBPQ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 316.32, ALogP 4.26, HBA 4, HBD 1, PSA 76.22, QED 0.61
Compound (SMILES): CCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2c1C(=O)c1ccccc1C2=O
InChIKey: JYOOEVFJWLBLKF-HOTGVXAUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human Mcl-1 assessed as inhibition constant incubated for 15 mins by competition fluorescence polarization assay
Measurement: Ki > 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 423.51, ALogP 2.39, HBA 7, HBD 3, PSA 94.2, QED 0.43
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C(=O)NCC(F)(F)F)CC1
InChIKey: RHKPPVHTMFAZBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 356.35, ALogP 1.7, HBA 5, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(C)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: PRFKZZKBOMGITD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE assessed as inhibition constant
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 447.55, ALogP 5.16, HBA 3, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)nc3)n2)cc1Cl
InChIKey: NASZVFZPSYLRIT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor F877L mutant (unknown origin) expressed in PC-3 cells assessed as inhibition of transcriptional activity measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 355.76, ALogP 3.11, HBA 5, HBD 1, PSA 83.6, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(C(Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIKey: AMHUBFWCCMLLCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by FISH assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.65, ALogP 4.07, HBA 7, HBD 3, PSA 101.14, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: ANFYGBIYXQAXBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 1.4, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3)cc2)(c2cccc(Oc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: ACLGRUHBHYSZNM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 604.1, ALogP 6.83, HBA 7, HBD 2, PSA 83.92, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2cn(-c3ccc(CN4CCC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
InChIKey: RPORJXUOCPWXIH-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 4.14, HBA 5, HBD 1, PSA 71.25, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)NC5CC5)CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: ADFZKKWKESWUFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ELISA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.94, ALogP 3.79, HBA 6, HBD 3, PSA 132.64, QED 0.41
Compound (SMILES): CNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: MAGALRRMBKHPFW-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 622.75, ALogP 2.46, HBA 7, HBD 5, PSA 175.94, QED 0.16
Compound (SMILES): COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: FDSPSLJTTWLHQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 522.65, ALogP 4.2, HBA 9, HBD 4, PSA 120.87, QED 0.15
Compound (SMILES): CCc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1
InChIKey: IOUKDZJLQHTCMK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 311.38, ALogP 2.75, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(OCC)cc2)(c2nnn[nH]2)CC1
InChIKey: RCZFXPVJBOKQCM-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of GST-tagged human TET3 (49 to 68 residues) expressed in Escherichia coli BL21 cell incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 1, PSA 84, QED 0.84
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@H]5OC[C@]4(CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: QVRQLTUWZRADAJ-AUKZECBWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 718.56, ALogP -0.06, HBA 20, HBD 6, PSA 278.19, QED 0.12
Compound (SMILES): CC1CCC(C(=O)NCC(F)(F)F)CN1N(C)c1ncnc2[nH]ccc12
InChIKey: NOGBDAPCOXYEMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 338.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.38, ALogP 2.09, HBA 5, HBD 2, PSA 77.15, QED 0.86
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)COCCOCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: YTJRGAPMTDBXIK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4-T (unknown origin)
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1322.36
Compound (SMILES): CCc1nc(C(N)=O)c(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1CN1CCOCC1
InChIKey: LFADPAKTJDMCEC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD autophosphorylation in human MV4-11 cells measured after 2 hrs by Western blot analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 551.74, ALogP 1.79, HBA 9, HBD 1, PSA 100.29, QED 0.5
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: ASBJYAZYFSRQAB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 399.46, ALogP 2.84, HBA 8, HBD 2, PSA 123.91, QED 0.47
Compound (SMILES): COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIKey: VGAOCRUUELSAOE-BQFCYCMXSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 assessed as reduction in decatenation
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 506.52, ALogP 1.67, HBA 10, HBD 2, PSA 136.91, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=S)SCC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1
InChIKey: JLVKZAFEAVEIAS-JLHYYAGUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant MAO-A (unknown origin) by MAO-Glo assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 543.69, ALogP 5.23, HBA 6, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccco2)cc1OC
InChIKey: NRCLKUNSDLBUKP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 2.55, HBA 5, HBD 1, PSA 63.94, QED 0.72
Compound (SMILES): C[N+]1(C)CC[C@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-ZKFIQTTMSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
InChIKey: DPNPYGJVEWBPON-JOCHJYFZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.47, ALogP 5.29, HBA 4, HBD 2, PSA 77.39, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@H]1CCNC1=O)C2(C)C
InChIKey: LIENCHBZNNMNKG-QOTRURMSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.53, ALogP 1.1, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ncn1
InChIKey: WCADOIWPLIAFRR-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Determination of the % Inhibition for FXIa: FXIa inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human FXIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate Z-Gly-Pro-Arg-AFC and 40 μM of the test compound (or alternatively at various concentrations of the test compound in order to determine IC50). Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 474.52, ALogP 2.02, HBA 9, HBD 1, PSA 113.16, QED 0.37
Compound (SMILES): Cn1cc(CN2CCC(/C=C/C(=O)NO)CC2)c2ccccc21
InChIKey: SPYVWCZEYVBQGX-VOTSOKGWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using H2N-Arg- His-Lys(Ac)-Lys(Ac)-AMC as substrate incubated for 90 mins and measured after 20 mins by fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 313.4, ALogP 2.45, HBA 4, HBD 2, PSA 57.5, QED 0.52
Compound (SMILES): CC(C)OC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FHDNSXVKEIRLBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 341.41, ALogP 2.1, HBA 7, HBD 2, PSA 111.38, QED 0.81
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(CC(C)C)cc2C)C1
InChIKey: FTHCVNGUYVVBMS-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.62, ALogP 4.4, HBA 6, HBD 2, PSA 107.53, QED 0.48
Compound (SMILES): CCS(=O)(=O)n1cc2c3cc(ccc31)OCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: SNXZOVIKXAUXCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 598.12, ALogP 5.47, HBA 10, HBD 1, PSA 107.81, QED 0.33
Compound (SMILES): c1ccc2c(-c3cnc4nsnc4c3)c[nH]c2c1
InChIKey: JAZZWZUMFMDJBS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in potassium phosphate buffer at pH 6.5 using L-tryptophan as substrate incubated for 8 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.3, ALogP 3.23, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2Cl)[C@H]1NC(C)=O
InChIKey: OLDPGLYNKPLMSH-WMTXJRDZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 10 mins in the presence of NADPH by high performance liquid chromatography-tandem mass spectrometry
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.05, ALogP 5.02, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): COc1cc(CCNCc2ccccc2F)c(OC)cc1C#N
InChIKey: QAYYSFNKTHOOBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A S159A mutant transfected in HEK293T cells assessed as beta arrestin-2 recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 314.36, ALogP 3.05, HBA 4, HBD 1, PSA 54.28, QED 0.8
Compound (SMILES): CCC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: KLRZBLZJXDMWHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.5, ALogP 3.14, HBA 8, HBD 1, PSA 108.27, QED 0.51
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WGFFIKTUXPKKAT-OLTRKWAKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 502.62, ALogP 3.46, HBA 7, HBD 3, PSA 125.85, QED 0.49
Compound (SMILES): CN(CCCNC(=O)c1ccc2ccccc2n1)Cc1ccccc1
InChIKey: BCZGBRPOQMWWRA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2763 nM (pChEMBL 5.559999942779541)
Descriptors: MW 333.44, ALogP 3.49, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: PNWKLDPCWUUNTL-WNQRMCIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin)
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 472.95, ALogP 2.43, HBA 9, HBD 3, PSA 109.5, QED 0.39
Compound (SMILES): Cc1cc(-c2[nH]c3cc(C)c(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: JYTJDXWOLBKZIK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2ccccc12
InChIKey: IDBRSRMTGUWZFL-LLVKDONJSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.42, ALogP 3.99, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): NC(=O)NCCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FQNXFBTXLFBRQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from 5-HT2AR (unknown origin) expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 338.88, ALogP 2.69, HBA 3, HBD 2, PSA 61.6, QED 0.72
Compound (SMILES): COC1=CC2Sc3ccc(Cl)cc3NC2C=C1
InChIKey: QDMLKCXXMHXJSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 265.76, ALogP 3.69, HBA 3, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cl.Oc1ccc(O)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1
InChIKey: QXYJMCLXSJHKBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 298.32, ALogP 2.95, HBA 3, HBD 4, PSA 68.28, QED 0.52
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)C[C@H]2CCC(=O)N13
InChIKey: PAMPCWHQTAFLOF-QWFCFKBJSA-N
Target: Type II NADH:quinone oxidoreductase NdhA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95200
Assay: Inhibition of Mycobacterium smegmatis MC2 155 recombinant ndhA assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 396.45, ALogP 3.9, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Oc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: ZSLYQNKUHCHSKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 266.3, ALogP 1.9, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): O=C(c1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: UTWNVNOJYAHKRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.52, ALogP 3.33, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Cn1ncc2cc(CN3CCC(OCc4ccc(Cl)c(F)c4)CC3)ccc21
InChIKey: CPJJVXHVUGIXFK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.89, ALogP 4.55, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YFSNREBZTKMFEB-DHGHKPCRSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 727.08, ALogP 8.4, HBA 5, HBD 2, PSA 86.71, QED 0.24
Compound (SMILES): COc1cc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: DOSNORRGQWDFAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 546.44, ALogP 4.48, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NCCC(=O)c2ccccc2)cc1
InChIKey: ADQRSUBEYREJMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 304.37, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCCC(=O)NO)c3)c2n1
InChIKey: BNMVLBFIXXFEJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 450.5, ALogP 3.55, HBA 9, HBD 3, PSA 141.32, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2)cc1
InChIKey: NDFMAHPACZKESQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 400.38, ALogP 2.58, HBA 4, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCC#Cc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: MVZPPPGPNDIAAP-LJJXTENRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human A2A receptor expressed in Flp-In-CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 859.89, ALogP 6.58, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4ccccc4Br)C3)cc2)C1
InChIKey: KKCCHEXQCZWEDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.29, ALogP 3.83, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): N#Cc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: GBPJQABBBCQFHE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.54, ALogP 4.36, HBA 5, HBD 2, PSA 98.97, QED 0.36
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)cc2)CC1
InChIKey: SYTVDTWRIZNVEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin)
Measurement: IC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 556.66, ALogP 5.8, HBA 6, HBD 2, PSA 85.77, QED 0.31
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1
InChIKey: UDKMUAXCBDODJH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61851
Assay: Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate reader analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 362.39, ALogP 2.17, HBA 7, HBD 1, PSA 86.34, QED 0.6
Compound (SMILES): N#CCSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: SSOMKXSIVVIVPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.49, ALogP 1.9, HBA 7, HBD 1, PSA 118.84, QED 0.5
Compound (SMILES): O=C(CCCCCOc1ccc(-c2nc3ccccc3c3cc(-c4ccccc4)nn23)cc1)NO
InChIKey: FMQRIGIYJRFAKV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 48 hrs
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.54, ALogP 5.66, HBA 6, HBD 2, PSA 88.75, QED 0.17
Compound (SMILES): COc1cc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: YLPUZAVOIIKMGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 501.99, ALogP 4.37, HBA 7, HBD 1, PSA 103.45, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(C)c3)c2)cc1
InChIKey: STZHOOOMYCDMPJ-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta measured by dual luciferase reporter gene assay
Measurement: EC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 434.49, ALogP 5.23, HBA 5, HBD 1, PSA 74.22, QED 0.44
Compound (SMILES): c1ccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: JQBUYKQPPGSFJT-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.53, ALogP 4.49, HBA 4, HBD 2, PSA 75.18, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: KVCPRNHSCXNWBP-ATJXCDBQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 391.45, ALogP 3, HBA 4, HBD 1, PSA 92.83, QED 0.74
Compound (SMILES): Nc1nc(N)c2nc(CNCc3ccc(Oc4ccccc4)cc3)cnc2n1
InChIKey: OETPLDVKGKXAKN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 373.42, ALogP 2.67, HBA 8, HBD 3, PSA 124.86, QED 0.47
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1-c1cnc(Cl)c(CO)c1
InChIKey: FNLGHCNSWROZDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild-type Androgen receptor (unknown origin) expressed in African green monkey COS-7 cells measured as gene transcription level
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.82, ALogP 4.05, HBA 5, HBD 1, PSA 85.63, QED 0.71
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BVCZJCJOIUJKBF-OAQYLSRUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 4.99, HBA 4, HBD 2, PSA 77.39, QED 0.54
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2ccc3c(c2)OCCO3)CO1
InChIKey: KDGQBAIMBSYHIS-QZFOBCSGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.48, ALogP 2.93, HBA 7, HBD 1, PSA 70.95, QED 0.64
Compound (SMILES): O=C1OC(c2ccsc2)(c2ccccn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: CMOYMCXYHZZXSM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 415.92, ALogP 5.55, HBA 6, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccccc32)cc1
InChIKey: BDZZGLURFJQOQE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 369.47, ALogP 4.76, HBA 3, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C2CC(c3ccc(CN4CC(C(=O)[O-])C4)cc3)=NO2)cc1.[Na+]
InChIKey: DGBGDTPWBADAKB-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 4.37, HBA 4, HBD 1, PSA 62.13, QED 0.82
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCO)ccc(O)c2[nH]1
InChIKey: LAXUZKBMSNSUBP-ZDUSSCGKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 channel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 0.63, HBA 5, HBD 5, PSA 105.58, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCC)c(=O)n4CCC)nc2n(CCC)c1=O
InChIKey: DGTXIKMZQXJEGK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal His6 tagged SIRT1 (183-505-(GGGS)2-641-665 residues) expressed in Escherichia coli BL21 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 534.67, ALogP 2.53, HBA 12, HBD 2, PSA 145.36, QED 0.28
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc(N2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: KMXCBWFCHIVUJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 1781 nM (pChEMBL 5.75)
Descriptors: MW 483.41, ALogP 4.22, HBA 7, HBD 3, PSA 98.99, QED 0.38
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)CC(F)F)C4)n2n1)C1CC1
InChIKey: BHNDJUYEDBRJRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 5035 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: UQNZKKXJBMSBJE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 99.9 nM (pChEMBL 7)
Descriptors: MW 436.93, ALogP 5.7, HBA 7, HBD 3, PSA 91.83, QED 0.36
Compound (SMILES): O=C1NC(N2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: MEKFXUFACKZUCV-WQLSENKSSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 299.33, ALogP 1.73, HBA 5, HBD 1, PSA 63.16, QED 0.8
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c21
InChIKey: PIYRZERUGHECIE-VAWYXSNFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as cocktail probe substrate preincubated for 5 mins followed by NADPH addition and measured after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 879.98, ALogP 4.7, HBA 16, HBD 5, PSA 272.45, QED 0.06
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2ccc(F)c(C(F)(F)F)c2)cc1OC
InChIKey: WOPREVPLYQFHHZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 599.95, ALogP 5.83, HBA 7, HBD 2, PSA 126.66, QED 0.26
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCCCC1=N2
InChIKey: XJALVWNRLTXILY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 12.73 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.5, ALogP 4.36, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)CC
InChIKey: HWVFWAOBXHFIOD-BRLXHWNCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3289.79
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C3CC3)cnc21
InChIKey: OGYFWWOEHHCUJO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.38, ALogP 2.3, HBA 6, HBD 3, PSA 120.05, QED 0.68
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: UHBNUHALRRHSEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 575.8, ALogP 6.65, HBA 6, HBD 1, PSA 79.7, QED 0.21
Compound (SMILES): O=C(CNc1ccccc1)Nc1n[nH]c2cnc(Nc3ccccc3)cc12
InChIKey: MYBPJNFBBWLYQS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 0.1148 nM (pChEMBL 9.9399995803833)
Descriptors: MW 358.41, ALogP 3.75, HBA 5, HBD 4, PSA 94.73, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1CCOC1
InChIKey: LPDJLONKZFUKOX-YGRLFVJLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.12