lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1
InChIKey: HVSLRSOFVFGUPA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.93, ALogP 3.04, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(CCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WAFSHTVICTUASP-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 528.72, ALogP 1.73, HBA 6, HBD 5, PSA 168.39, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCI
InChIKey: WVKIJZMEKURTIW-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis preincubated 60 mins before [3H]AEA substrate addition
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 433.42, ALogP 6.35, HBA 1, HBD 1, PSA 29.1, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCI
InChIKey: KOHVJRAXSGONGW-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis preincubated 60 mins before [3H]AEA substrate addition
Measurement: IC50 = 10070 nM (pChEMBL 5)
Descriptors: MW 457.44, ALogP 6.68, HBA 1, HBD 1, PSA 29.1, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: DXEGNZVFQLRMQP-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 529.71, ALogP 1.21, HBA 7, HBD 6, PSA 180.42, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)C3CNC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NDNZSZVYHIQKKQ-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 555.71, ALogP 0.61, HBA 7, HBD 6, PSA 183.5, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCO)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NFFDOZRPFRQRCW-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 544.68, ALogP 0.77, HBA 7, HBD 6, PSA 191.7, QED 0.17
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: AUTAZSRNKRMUDE-HAVJAKGFSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: NXELZZLOHMGXQA-AEHHTFQMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 641.82, ALogP 5.57, HBA 4, HBD 4, PSA 120.32, QED 0.13
Compound (SMILES): CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: UORANSRNDKKBHI-BUDDBBPTSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.59, ALogP 2.37, HBA 4, HBD 4, PSA 120.32, QED 0.36
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: DINKFNGXYXCXET-CFPLTKAMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 565.72, ALogP 3.98, HBA 4, HBD 4, PSA 120.32, QED 0.19
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: DGURFCUMIPDLKP-KIIRSEDSSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 537.66, ALogP 3.67, HBA 4, HBD 4, PSA 120.32, QED 0.23
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: ZOVGXRHGFWDKQE-KIIRSEDSSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 572.11, ALogP 4.32, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: MWTMCVFKRUPDMO-WUVDXXIJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 613.76, ALogP 5.33, HBA 4, HBD 4, PSA 120.32, QED 0.15
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: RHNGNMWBGQDHCL-WUVDXXIJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 627.79, ALogP 5.18, HBA 4, HBD 4, PSA 120.32, QED 0.14
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: NOTDOBQQTIMATG-BRMBYNPVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 676.82, ALogP 3.92, HBA 6, HBD 5, PSA 161.35, QED 0.14
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C2CCN(C(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: UAAHGKIBNJJSAH-JVTBPUHLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 648.81, ALogP 3.9, HBA 5, HBD 4, PSA 140.63, QED 0.18
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: ZUFOINAHHJZEII-YJSKTQEYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 685.85, ALogP 2.95, HBA 6, HBD 4, PSA 160.94, QED 0.18
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)N[C@@H]3Cc4c([nH]c5ccccc45)CN([C@@H](CCCCN)C(=O)NCc4ccccc4)C3=O)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: AOROARHDUIGAQH-ZATLWKIUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 725.92, ALogP 3.76, HBA 6, HBD 4, PSA 160.94, QED 0.18
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC3(CCc4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: WNZLKXMIIUCTMO-WUVDXXIJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 646.84, ALogP 4.92, HBA 4, HBD 4, PSA 123.56, QED 0.19
Compound (SMILES): NCCCC[C@@H](C(=O)NCCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: WZURUWGFQNMFMZ-CFPLTKAMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 565.72, ALogP 3.64, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FZVLPKXTAMQJHX-BBLJAVFZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 565.72, ALogP 4.16, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FZVLPKXTAMQJHX-BMEVIYHTSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 565.72, ALogP 4.16, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1cccc2ccccc12)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: FKDSJYRAQVLZBV-JVTBPUHLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 601.75, ALogP 4.75, HBA 4, HBD 4, PSA 120.32, QED 0.16
Compound (SMILES): COC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: VZIFZIHJHGBPNX-UTSIGBCTSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.58, ALogP 2.45, HBA 5, HBD 3, PSA 117.52, QED 0.32
Compound (SMILES): NCCCC[C@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: AUTAZSRNKRMUDE-XDSAXFAGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: UGHKKZYHWPSEOO-OTTABGKNSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst5 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 489.62, ALogP 2.41, HBA 4, HBD 4, PSA 120.32, QED 0.33
Compound (SMILES): CCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CPCMZDILGQJEOE-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.68, ALogP 1.8, HBA 6, HBD 5, PSA 171.47, QED 0.22
Compound (SMILES): CCOC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: LUPXQCQGUVPHLX-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 544.68, ALogP 2.02, HBA 7, HBD 5, PSA 180.7, QED 0.21
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: XIBQTLNUGOHWIX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 533.7, ALogP 3.11, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GYNIHHFDCVUJCX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3cccc(Cl)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: FPYOOPDUUPDBNP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GMTPFEPAXXLLCG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: KHJJAYIZQBZPRW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.1, ALogP 3.17, HBA 3, HBD 1, PSA 54.98, QED 0.85
Compound (SMILES): O=C(O)c1[nH]nc2c1COc1ccccc1-2
InChIKey: LCCZBCRICIYZCV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.2, ALogP 1.67, HBA 3, HBD 2, PSA 75.21, QED 0.76
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FLNCKYHQSXBERX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.88, ALogP 4.06, HBA 4, HBD 2, PSA 91.65, QED 0.81
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: VXKCYOLSCMFIDJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 563.72, ALogP 3.12, HBA 6, HBD 4, PSA 151.6, QED 0.21
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: FKQDSIMOEGWTEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 577.75, ALogP 3.51, HBA 6, HBD 4, PSA 151.6, QED 0.19
Compound (SMILES): CC(C)Oc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: FEFPMRFHQVSSQC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 591.78, ALogP 3.9, HBA 6, HBD 4, PSA 151.6, QED 0.19
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1OC
InChIKey: FDTIAXFNZOZOMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 593.75, ALogP 3.13, HBA 7, HBD 4, PSA 160.83, QED 0.19
Compound (SMILES): CCc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: QBIQHSJYZKKJPJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 561.75, ALogP 3.68, HBA 5, HBD 4, PSA 142.37, QED 0.21
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccncc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: ZMVHNEIIUIUTLA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 534.69, ALogP 2.51, HBA 6, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3cccnc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: UPUVKGPXGOREFF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 534.69, ALogP 2.51, HBA 6, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc4[nH]ccc4c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: XAYFRJIEUZQYCM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 572.74, ALogP 3.6, HBA 5, HBD 5, PSA 158.16, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: YXXOMQLSCCTIBA-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 549.7, ALogP 2.09, HBA 7, HBD 5, PSA 181.28, QED 0.19
Compound (SMILES): CC(C)=CCc1cc(CCCc2ccc(O)cc2O)ccc1O
InChIKey: CMOZGCJOTGLPKO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase by kinetic based assay
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 312.41, ALogP 4.49, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(CC3OC3(C)C)c2CC=C(C)C)c(O)cc1O
InChIKey: YTBAFGRFSDPCBF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase by kinetic based assay
Measurement: Ki = 869.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 480.65, ALogP 6.38, HBA 5, HBD 4, PSA 93.45, QED 0.18
Compound (SMILES): CC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIKey: YIJJJJWZXATIQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 422.36, ALogP 5.41, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2
InChIKey: UIJJWQFJVGLSOH-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 474.48, ALogP 0.72, HBA 7, HBD 3, PSA 134.54, QED 0.48
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl
InChIKey: DJNOSUSXPUIIRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.91, ALogP 3.43, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1S(C)(=O)=O
InChIKey: ONRDKYMCESZKKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 571.55, ALogP 2.18, HBA 8, HBD 3, PSA 147.62, QED 0.33
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): O=C(COc1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ZKRVRUMMSNRCPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 6354 nM (pChEMBL 5.199999809265137)
Descriptors: MW 545.47, ALogP 6.16, HBA 5, HBD 2, PSA 88.26, QED 0.26
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: CIJVRWOHLBHSJS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 277.71, ALogP 3.31, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ASEDTRKYKLTHTA-BOUXLOLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: null: The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human u opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 uM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 312.46, ALogP 3.28, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1
InChIKey: OWRBBFHZDDJXIW-GNYRAKODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.46, ALogP 2.49, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CC1C2C(=O)c3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
InChIKey: UZBPHRWPBOWFLU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 312.41, ALogP 2.36, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-SBCNTATESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: PEUFWNJXEBOKMU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 529.44, ALogP 3.06, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: PNSGSIISNKYAEX-XUTBCECSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 494.68, ALogP 3.81, HBA 5, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): CNC(=O)OCCC(C)N(C)C
InChIKey: VEDPMPOSMIIBBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 174.24, ALogP 0.68, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2C
InChIKey: QQRJMFPSTOYARH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 258.36, ALogP 1.94, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2CCc1ccccc1
InChIKey: RUMQBVLWLNKHTD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 348.49, ALogP 3.55, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: OUOLOWFYQLLGNP-BAGYTPMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 354.49, ALogP 2.76, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): Nc1nc2[nH]c(=O)cnc2c(=O)[nH]1
InChIKey: GLKCOBIIZKYKFN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 179.14, ALogP -1.41, HBA 5, HBD 3, PSA 117.52, QED 0.46
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C1CC1
InChIKey: RSZNJMNZSVCMKK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 420.34, ALogP 5.17, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: UIILMPGHICZFBB-LRDNONRASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.52, ALogP 3.48, HBA 5, HBD 0, PSA 70.58, QED 0.62
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ncccc1Cl
InChIKey: JRGXELISXJQLFY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 528.89, ALogP 2.83, HBA 7, HBD 3, PSA 126.37, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIKey: LIKKKFAHHSRGPP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.38, ALogP 5.59, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Br)c2)cc1C1CC1
InChIKey: MFMYBHHGKONKNN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 430.35, ALogP 4.62, HBA 4, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cccc(OC(F)(F)F)c2)cc1C1CC1
InChIKey: QMSZYSVYDVBLRN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 435.45, ALogP 4.76, HBA 5, HBD 2, PSA 72.48, QED 0.66
Compound (SMILES): CN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: MVKOXOCIOJFWSG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 515.41, ALogP 2.67, HBA 6, HBD 3, PSA 113.48, QED 0.42
Compound (SMILES): O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2Cl)cc1C1CC1
InChIKey: QKRGRWXDVSZBQO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 420.34, ALogP 5.17, HBA 4, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): CCCCC1C(=O)N(C[C@H]2CC[C@H](OCC)CC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: QOJYCEFGDGHBCC-PXGVVOSNSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of CCR4 receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 595.87, ALogP 5.8, HBA 6, HBD 0, PSA 78.87, QED 0.36
Compound (SMILES): C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIKey: PMSFEOUVENKQAA-AMVBQIFNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.54, ALogP 3.27, HBA 5, HBD 1, PSA 73.74, QED 0.67
Compound (SMILES): Nc1c(C(=O)NCC(O)(CN(CCF)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIKey: LQAJJWMXZBDMAC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 547.43, ALogP 3.01, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIKey: DWMFXLXZBXBWJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 545.44, ALogP 2.03, HBA 7, HBD 4, PSA 133.71, QED 0.3
Compound (SMILES): Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(Cl)cccc2Cl)C(F)(F)F)cnn1-c1ccc(F)cc1
InChIKey: UXDNAIXKDXHQMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 578.35, ALogP 3.06, HBA 7, HBD 4, PSA 133.71, QED 0.29
Compound (SMILES): NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: WIQRCHMSJFFONW-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT from human recombinant SERT expressed in HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 295.3, ALogP 4.17, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): NCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: WIQRCHMSJFFONW-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT from human recombinant SERT expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 295.3, ALogP 4.17, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: VWELCPLMPPEKOL-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Inhibition of PKA-B
Measurement: IC50 = 37680 nM (pChEMBL 4.420000076293945)
Descriptors: MW 512.03, ALogP 4.73, HBA 6, HBD 3, PSA 94.63, QED 0.3
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIKey: HLVGVGCIJRBRQW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.35, ALogP 2.21, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)scc12
InChIKey: ZHOXCPCRQLGLIL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the fibrillation of the Beta-Amyloid Protein Fragment, A-beta 1-42. (Class of assay: confirmatory) [Related pubchem assays: 1460, 1468 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.38, ALogP 2.21, HBA 8, HBD 1, PSA 96.44, QED 0.73
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C)C(=O)O)n2)c1C
InChIKey: IITOMHQCBQHKGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.83, ALogP 4.06, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DGMZDFYKEDQPRK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)O)ccc21
InChIKey: TVTJPMOFUPMWSY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.54, ALogP 3.25, HBA 6, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1
InChIKey: VQHLFUQPZRTKIV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.27, ALogP 3.63, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): N#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: OQIBXTHHXDTIBJ-OAQYLSRUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from human cloned histamine H2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.95, ALogP 3.72, HBA 4, HBD 1, PSA 111.91, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: IKPJWGNTDNCFPS-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of phosphorylated RON
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 497.53, ALogP 5.53, HBA 7, HBD 0, PSA 75.47, QED 0.29
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PEGWVOKOYYAQEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 610.69, ALogP 5.63, HBA 9, HBD 0, PSA 87.94, QED 0.18
Compound (SMILES): C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
InChIKey: WGVPSTQRQHGEEP-QRWLVFNGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.52, ALogP 4.78, HBA 6, HBD 1, PSA 45.98, QED 0.53
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: LXGVFBXRKSCESU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.6, ALogP 3.73, HBA 7, HBD 2, PSA 118.18, QED 0.2
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccccc3)C(=O)C(=O)O)cc21
InChIKey: DHHXMGSLWWCWPF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.54, ALogP 3.25, HBA 6, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: MYPQPZOTEGVVQY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 628.68, ALogP 5.77, HBA 9, HBD 0, PSA 87.94, QED 0.17
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: HVJBWTVMRIOTEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 407.97, ALogP 6.01, HBA 5, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): c1ccc2nc(-c3ccncc3)ccc2c1
InChIKey: KTDMTKZWKXFJHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: ONSZEUCTVQJHOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 629.66, ALogP 5.92, HBA 10, HBD 1, PSA 99.97, QED 0.18
Compound (SMILES): Nc1nccnc1C(=O)N/N=C/c1ccco1
InChIKey: WXWFKTCRHHDZGX-MKMNVTDBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.22, ALogP 0.42, HBA 6, HBD 2, PSA 106.4, QED 0.59
Compound (SMILES): NC(=O)c1nnc2ccccc2c1N
InChIKey: FCYPWSQPDXUBPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 188.19, ALogP 0.31, HBA 4, HBD 2, PSA 94.89, QED 0.67
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: UVNDVSUMHWZESZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 612.66, ALogP 5.18, HBA 11, HBD 1, PSA 112.86, QED 0.2
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)O
InChIKey: HVRPIHVDCLVETM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.73, ALogP 2.91, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(Cl)c(Cl)c2Cl)n[nH]1
InChIKey: NQORNRXANZIMLI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.59, ALogP 2.76, HBA 3, HBD 3, PSA 78.01, QED 0.75
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1
InChIKey: KZRHRPKYHRQAHF-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 442.4, ALogP 3.41, HBA 6, HBD 3, PSA 155.27, QED 0.5
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1C(=O)O
InChIKey: PTLGOOWEAHEWJQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.25, ALogP 2, HBA 5, HBD 2, PSA 92.43, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN3CCCCC3)c(Cl)c2)cc1
InChIKey: VIGPRBKXNBKOQK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.95, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)n2)cc1
InChIKey: HNLUUWPEPLPVHA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.52, ALogP 3.07, HBA 7, HBD 1, PSA 116.84, QED 0.6
Compound (SMILES): Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: HQSBCDPYXDGTCL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells treated for 15 mins by calcium mobilization-based FLIPR assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 321.34, ALogP 2, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: SNTCRRMCALVGNL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as decrease in intracellular calcium level
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 346.43, ALogP 3.58, HBA 3, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIKey: IVGKSFUEBSXSAE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in HEK293 cells preincubated for 60 mins before substrate addition by [3H]anandamide carbon filtration assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): CCCCCCc1ccc(O)cc1O
InChIKey: WFJIVOKAWHGMBH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human His-tagged tyrosinase expressed in HEK 293 cells using L-DOPA as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 194.27, ALogP 3.22, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4F)no3)ccc21
InChIKey: BVIHFTLHUNNBFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1
InChIKey: PCXIOEHMINECRC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.31, ALogP 2.57, HBA 3, HBD 2, PSA 79.53, QED 0.86