lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1F
InChIKey: MCXOBRFKSNUMRX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.35, ALogP 5.4, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1O
InChIKey: JMBWJWVAQBXXJN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 315.37, ALogP 4.54, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)c(Br)c1OC
InChIKey: RUEIMHUOBMTXSJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 657.97, ALogP 3.03, HBA 9, HBD 0, PSA 114.53, QED 0.36
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N1CCN(C(=O)Cn2c(=O)oc3ccc(Cl)cc32)C(CN2CCCC2)C1
InChIKey: KUVFWLMOALDROB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 627.95, ALogP 3.02, HBA 8, HBD 0, PSA 105.3, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)cc1
InChIKey: OHPKPZOXTJTMDD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 576.08, ALogP 2.2, HBA 8, HBD 1, PSA 125.17, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)O
InChIKey: NSMOXTOTOBJJAJ-ISTRZQFTSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.58, ALogP -1.58, HBA 7, HBD 7, PSA 217.56, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: NFJQZMWJNWWIEX-MFMILTCTSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 532.62, ALogP -0.79, HBA 7, HBD 7, PSA 217.56, QED 0.12
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)CC
InChIKey: RSVBCTXXUJLWHY-ZYSHUDEJSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.7, ALogP 1.57, HBA 6, HBD 5, PSA 154.24, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: PXOANDCKEAOVJN-OFAXGOBFSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.75, ALogP 2.36, HBA 6, HBD 5, PSA 154.24, QED 0.17
Compound (SMILES): CC(c1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: XGUZZPBTOANTPR-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 248.33, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCC(c1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: IGUCGOUQZFQHGU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 262.36, ALogP 4.55, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): O/N=C1\CCc2cc(-c3cn(CC4CCNCC4)nc3-c3ccncc3)ccc21
InChIKey: CKRMDSYNVASFQQ-HPNDGRJYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 387.49, ALogP 3.74, HBA 6, HBD 2, PSA 75.33, QED 0.53
Compound (SMILES): O/N=C1\CCc2cc(-c3cn(C4CCOCC4)nc3-c3ccncc3)ccc21
InChIKey: RZCDDUDKDKUXLC-NJNXFGOHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 374.44, ALogP 4.09, HBA 6, HBD 1, PSA 72.53, QED 0.55
Compound (SMILES): O/N=C1\CCc2cc(-c3cn(CC4CCCNC4)nc3-c3ccncc3)ccc21
InChIKey: UYOJMJVLQBMLJD-HPNDGRJYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 387.49, ALogP 3.74, HBA 6, HBD 2, PSA 75.33, QED 0.53
Compound (SMILES): CNC1CCCC(n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)C1
InChIKey: NMCMBEJKNQYJAZ-WEMUOSSPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 401.51, ALogP 4.44, HBA 6, HBD 2, PSA 75.33, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccc3c(cnn3C)c2)n1
InChIKey: NENZYDCQHVOYQA-LYBHJNIJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 969.6 nM (pChEMBL 6.010000228881836)
Descriptors: MW 357.42, ALogP 3.77, HBA 6, HBD 1, PSA 68.23, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1[C@@H](O)[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIKey: PTNYHHKLZSKCGO-HUUCEWRRSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62976
Assay: Activation of large-conductance calcium-activated potassium channel-mediated vasorelaxation in endothelium-denuded normotensive Wistar rat thoracic aorta assessed as potassium chloride-induced contractile tension
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.26, ALogP 4.62, HBA 4, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(S(=O)(=O)c3ccccc3)cc21
InChIKey: REENVFGEAIQFKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 532.71, ALogP 5.72, HBA 5, HBD 1, PSA 85.24, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc([S+]([O-])c3ccccc3)cc21
InChIKey: JVNXCSCTXSLNFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 516.71, ALogP 6.06, HBA 4, HBD 1, PSA 74.16, QED 0.29
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccccc3)ccc21
InChIKey: MSJISJDTJJYBFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 6.56, HBA 3, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: MJGLREGOLPEPID-GHKGYAFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.6, ALogP 4.92, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: IHGKQRLXUYWOQB-SYILLIHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 374.66, ALogP 5.53, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@@H](NC(=O)C=C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CLUQFEVBBPGSGA-FXLGMTMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 426.65, ALogP 4.8, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC1CCCCC1)C(=O)CO
InChIKey: RITZPFDVXSENFR-YCUXZELOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 517.64, ALogP 3.96, HBA 6, HBD 3, PSA 112.93, QED 0.52
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)CO
InChIKey: WDMHNYGKKIGVDS-VDOFVVGCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 569.71, ALogP 4.6, HBA 6, HBD 3, PSA 112.93, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1
InChIKey: BLPNJKOYOIDEJJ-GROVHKIUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 539.64, ALogP 4.39, HBA 6, HBD 3, PSA 112.93, QED 0.51
Compound (SMILES): C[C@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1
InChIKey: BLPNJKOYOIDEJJ-KIUPRAQXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 539.64, ALogP 4.39, HBA 6, HBD 3, PSA 112.93, QED 0.51
Compound (SMILES): N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1
InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 299.29, ALogP -3.43, HBA 6, HBD 8, PSA 179.81, QED 0.24
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: NGMYNFJANBHLKA-XAPMVYOVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 expressed in COS7 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.53, ALogP 2.59, HBA 10, HBD 5, PSA 159.05, QED 0.31
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1
InChIKey: TUUXBSASAQJECY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 expressed in COS7 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 368.39, ALogP 4.09, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: MMEHTVTVEQHORK-NXPCAARESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 expressed in COS7 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 558.58, ALogP 2.26, HBA 11, HBD 5, PSA 168.28, QED 0.24
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(O)c3c(=O)c2OCCO)cc1
InChIKey: WTJGVHRGWYENBZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 expressed in COS7 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 456.49, ALogP 3.43, HBA 8, HBD 3, PSA 118.59, QED 0.4
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1F
InChIKey: PXOBFFWELDGRSQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 317.36, ALogP 4.97, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC3c2cccnc2)cc1
InChIKey: CZHBHMYFEKBMAQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.35, ALogP 4.97, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC3c2ccncc2)cc1
InChIKey: OLPCUEGEMPLTMM-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 289.35, ALogP 4.97, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1
InChIKey: NBDGMNQECKEFTB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 303.38, ALogP 5.36, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1F
InChIKey: YGKYXFALHGAEIL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 1222 nM (pChEMBL 5.909999847412109)
Descriptors: MW 321.37, ALogP 5.5, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)cc1
InChIKey: NJOBGWJPAHNOPD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 563.03, ALogP 1.94, HBA 8, HBD 1, PSA 133.37, QED 0.46
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccc(Cl)cc43)C(CN3CCCC3)C2)cc1O
InChIKey: SAGFNXSRBXHXAQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 579.03, ALogP 1.65, HBA 9, HBD 2, PSA 153.6, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1CC(=O)O
InChIKey: KUONJHGPPAGOFL-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 238.19, ALogP 0.82, HBA 4, HBD 4, PSA 115.06, QED 0.46
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1/C(=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: OAHRXWZJURTMHG-OEKSYNDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 358.3, ALogP 2.23, HBA 6, HBD 6, PSA 155.52, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c2c1C1C(=O)c3cc(O)c(O)cc3C1O2
InChIKey: GRDZSBOPNWRWJX-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by overall integration assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.29, ALogP 2.31, HBA 6, HBD 4, PSA 124.29, QED 0.49
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)O
InChIKey: AIIJKVORRBMJHS-XOKHGSTOSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.65, ALogP -0.1, HBA 7, HBD 6, PSA 174.47, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: OKVYPUQMYBQLCM-TYCQWZJGSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 535.69, ALogP 0.69, HBA 7, HBD 6, PSA 174.47, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QUIFDUAAKRRGSP-YROCYRMSSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UOQJQMMSQNJBLQ-YROCYRMSSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): CCCC(c1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: SLKWPFBZPUBKHY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 276.38, ALogP 4.94, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CC(C)C(c1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: IYAQGZVBLONFOB-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 276.38, ALogP 4.8, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): CCCCC(c1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: LJLOALSYDDARJF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.41, ALogP 5.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): CC(C)CC(c1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: WLSWBXVWEUOVLV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 290.41, ALogP 5.19, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CC(C)(C)C(c1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: FUOKSUNTNYXDIC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 290.41, ALogP 5.19, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): c1ccc(-c2ccc(C(C3CCCCC3)n3ccnc3)cc2)cc1
InChIKey: DQTVQWXPIQFVIF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 316.45, ALogP 5.72, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN/C3=N/O)c(-c2ccncc2)n1
InChIKey: OHZUFQGNOLPVKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.37, ALogP 2.43, HBA 5, HBD 2, PSA 75.33, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cccnc2)n1
InChIKey: RSICETQZYYIMNE-HEHNFIMWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 433.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 304.35, ALogP 3.27, HBA 5, HBD 1, PSA 63.3, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc3c(c2)C(=O)NC3)c(-c2ccncc2)n1
InChIKey: MFVKGUYNVWKEKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 290.33, ALogP 2.39, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cnco2)n1
InChIKey: LPLYGHSIHQQORW-XMHGGMMESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 294.31, ALogP 2.87, HBA 6, HBD 1, PSA 76.44, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc3cn[nH]c3c2)c(-c2ccncc2)n1
InChIKey: RGCICAWWIIRITL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 275.31, ALogP 3.03, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccnc(N)c2)n1
InChIKey: PGWKGYOSINQMSU-CJLVFECKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 319.37, ALogP 2.86, HBA 6, HBD 2, PSA 89.32, QED 0.56
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(/C=C/c3ccc(OC)cc3)ccc21
InChIKey: HJPRUFSAUYPGHI-VOTSOKGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 524.71, ALogP 7.07, HBA 4, HBD 1, PSA 60.33, QED 0.24
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)NC)CC[C@H]4[C@@H]3CC[C@H]2[C@H]1OC(C)=O
InChIKey: JGVUURLOQKRQKQ-ZLTQYVKSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 472.71, ALogP 5.25, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1
InChIKey: PPCHTBBOSVKORE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 expressed in COS7 cells
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 368.39, ALogP 3.98, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1O
InChIKey: PYVRRGZFIYKCIN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 317.39, ALogP 4.63, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1F
InChIKey: AFXBTOVGCMXHEH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 319.38, ALogP 5.06, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FWOXSVVFODBOGQ-YROCYRMSSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BVRYSOCIONUZJI-RFVSGWPVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 576.63, ALogP -1.1, HBA 8, HBD 8, PSA 254.86, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AXPWDMKWJUPXPM-NQERJWCQSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 579.7, ALogP 0.39, HBA 8, HBD 7, PSA 211.77, QED 0.11
Compound (SMILES): c1ccc(CC(c2ccc(-c3ccccc3)cc2)n2ccnc2)cc1
InChIKey: TVOGKVRUROHUOE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.43, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): c1ccc(-c2ccc(C(c3ccc(-c4ccccc4)cc3)n3ccnc3)cc2)cc1
InChIKey: CKRNCVRILASGRW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 386.5, ALogP 6.85, HBA 2, HBD 0, PSA 17.82, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1
InChIKey: ZGVRGKQQDLAUKP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.3, ALogP 4.62, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CCC(c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)n1ccnc1
InChIKey: PKWLGTQHLJMGCE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.35, ALogP 5.45, HBA 3, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccnc(O)c2)n1
InChIKey: VPUIGWUVOAHTDT-LTGZKZEYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 320.35, ALogP 2.98, HBA 6, HBD 2, PSA 83.53, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncn2)n1
InChIKey: YMOGVUCSZFMKPA-RCCKNPSSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 305.34, ALogP 2.67, HBA 6, HBD 1, PSA 76.19, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(/C(N)=N\O)cc2)c(-c2ccncc2)n1
InChIKey: QYBPQELFZBKETA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 293.33, ALogP 2.24, HBA 5, HBD 2, PSA 89.32, QED 0.34
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CN/C3=N/O)c(-c2ccncc2)n1
InChIKey: RXOAUTDNEHGRQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 305.34, ALogP 2.39, HBA 5, HBD 2, PSA 75.33, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(-c3cc[nH]n3)cc2)c(-c2ccncc2)n1
InChIKey: ZZGACVWRPAHSSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 301.35, ALogP 3.54, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Cc1c[nH]nc1-c1ccc(-c2cn(C)nc2-c2ccncc2)cc1
InChIKey: ITRATIKKSKBADF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 315.38, ALogP 3.85, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(Cc3ccc(F)cc3)c2n1
InChIKey: BIYYFMFQCADOGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 393.46, ALogP 3.95, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: WVOLTBSCXRRQFR-DLBZAZTESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes using [14C]-AEA as substrate measured after 30 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.48, ALogP 5.54, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): Fc1ccc(-c2ccc3c(c2)CCC3n2ccnc2)cc1
InChIKey: ZJTFIFXDFUCONI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 278.33, ALogP 4.22, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)C(=O)CCC2(C)C)OO1
InChIKey: QUCBMVALSQJJDY-WIBUTAKZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 352.47, ALogP 4.15, HBA 5, HBD 0, PSA 61.83, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FTSMHGMRYKGZGU-RTFZILSDSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 591.76, ALogP 2.06, HBA 7, HBD 6, PSA 191.54, QED 0.13
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2)cc1
InChIKey: XQKHSFHKAXIDJB-CABCVRRESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 343.43, ALogP 0.33, HBA 4, HBD 4, PSA 111.31, QED 0.46
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2)cc1
InChIKey: AINWHYADATYRIZ-KGLIPLIRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 374.45, ALogP -0.91, HBA 5, HBD 6, PSA 163.19, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H]1CCCN1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: OLGVWYLOAKWWFC-CABCVRRESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a-tissue factor complex
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.51, ALogP 0.58, HBA 5, HBD 5, PSA 120.1, QED 0.32
Compound (SMILES): CCC(c1ccc(-c2ccc(SC)cc2)cc1)n1ccnc1
InChIKey: NUCLCCGXSDSLLN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 308.45, ALogP 5.27, HBA 3, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): CCC(c1ccc(-c2ccc(C#N)cc2)cc1)n1ccnc1
InChIKey: NFFODTJSTTXKQZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 287.37, ALogP 4.42, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CCC(c1ccc(-c2ccc(C)cc2)cc1)n1ccnc1
InChIKey: ACYNMPXDGVIZMP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 276.38, ALogP 4.86, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): CCc1ccc(-c2ccc(C(CC)n3ccnc3)cc2)cc1
InChIKey: QQMBOZZNCNQCSN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.41, ALogP 5.11, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): CCC(c1ccc(-c2ccc(N(C)C)cc2)cc1)n1ccnc1
InChIKey: LLDXHQGRHXLQFN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 305.43, ALogP 4.62, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CCC(c1ccc(-c2ccc(N(CC)CC)cc2)cc1)n1ccnc1
InChIKey: AWCYVAOXOLOSIN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochrome P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.48, ALogP 5.4, HBA 3, HBD 0, PSA 21.06, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: MAOYHJWWEYWDEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 313.36, ALogP 3.44, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: GOJZHNWOESVAEU-VOTSOKGWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.39, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccc(F)cc3)nc3sccn23)n1
InChIKey: UEWOMQWOXKUUDE-AATRIKPKSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.38, ALogP 3.74, HBA 6, HBD 1, PSA 69.1, QED 0.62
Compound (SMILES): Cc1nc2sccn2c1/C=C/c1ccnc(N)n1
InChIKey: AOFBWAVVIAOMDE-NSCUHMNNSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.32, ALogP 2.25, HBA 6, HBD 1, PSA 69.1, QED 0.76
Compound (SMILES): Nc1nccc(/C=C/c2c(Cl)nc3sccn23)n1
InChIKey: MDJSTIZRWZATGU-OWOJBTEDSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.74, ALogP 2.59, HBA 6, HBD 1, PSA 69.1, QED 0.78
Compound (SMILES): CNc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: DBJYPFDFNHRDNQ-BQYQJAHWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant Tie2 expressed in baculovirus-Sf21 system
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.42, ALogP 4.06, HBA 6, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: XIYILCWDRBCFJW-RTWAWAEBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human wild type Mdm2 by isothermal titration calorimetry
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.3, ALogP 5.56, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): COc1cccc2c3c(=O)n([C@@H]4C(C)(C)[C@@H]5CC[C@@]4(C)C5)ccc3n(CCN3CCOCC3)c12
InChIKey: QYOXVDHZVYJTMY-YPLOMLCWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 463.62, ALogP 4.68, HBA 6, HBD 0, PSA 48.63, QED 0.55
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3cc(-c4ccccc4F)no3)ccc21
InChIKey: QCYIKNZWXJIYAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 6.18, HBA 4, HBD 1, PSA 60.06, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4F)co3)ccc21
InChIKey: QUFMLWDZQZQXLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 6.18, HBA 4, HBD 1, PSA 60.06, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3cc(-c4ccccc4F)[nH]n3)ccc21
InChIKey: AINAOCGEWHJMQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 5.91, HBA 3, HBD 2, PSA 62.71, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-WKDCXCOVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-RPLLCQBOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKCJLNBEKXPHNT-IGKIAQTJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cells membrane incubated for 90 mins
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(F)ccc2c1=O
InChIKey: OHSMGUZDDMBFSC-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(F)cccc2c1=O
InChIKey: AZZOZCBKBCEJEZ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc2c1=O
InChIKey: KBIRJUUJIOKTBK-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc2c1=O
InChIKey: NABWPXICBAZTPN-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(Cl)cccc2c1=O
InChIKey: BGWWNSJKCPTESJ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity by high throughput electrochemiluminescent assay in presence of magnesium
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): Nc1ccc(S(=O)(=O)NC(=O)NCCS)cc1
InChIKey: LHVDNDIAMJOEKH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.36, ALogP 0.19, HBA 5, HBD 4, PSA 101.29, QED 0.47
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3cccc(Cl)c3)C2)c1
InChIKey: MBNHLRSXXLXAGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 365.89, ALogP 6.4, HBA 3, HBD 1, PSA 32.59, QED 0.57
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C2)c1
InChIKey: GJRNUXBFTTXFHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 365.89, ALogP 6.4, HBA 3, HBD 1, PSA 32.59, QED 0.57
Compound (SMILES): Oc1cccc(C2=Nc3ccccc3SC(c3ccccc3F)C2)c1
InChIKey: PXROHQYSCPVWBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide as substrate preincubated for 15 min
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.43, ALogP 5.89, HBA 3, HBD 1, PSA 32.59, QED 0.63
Compound (SMILES): CN(C)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIKey: KUTUYKMEQJYEPW-NVQXNPDNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.99, ALogP 5.08, HBA 5, HBD 3, PSA 82.03, QED 0.42
Compound (SMILES): O=C(O)c1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)ccc1Cl
InChIKey: BLAWJFJGVBTSJF-CYFREDJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.37, ALogP 5.66, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): Cl.O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: QQJDECUYPYXEMX-FVGYRXGTSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 349.34, ALogP 1.42, HBA 4, HBD 4, PSA 98.91, QED 0.67