lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(NC(=O)COc1cc2ccccc2cc1NS(=O)(=O)C(F)(F)F)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DSVOWLRMMWVDKT-ULUNDTCASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 547.51, ALogP 1.37, HBA 8, HBD 4, PSA 160.13, QED 0.34
Compound (SMILES): Oc1[nH]c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ncnc1-2
InChIKey: XVNBMSSTJYIZHF-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.67, ALogP 3.43, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CC(C)C(NC(=O)COc1cc2ccccc2cc1C(=O)O)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JPRMMEXMBCGVFV-KATGSKEPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCC3CCCC[C@@H]3C2)CC1
InChIKey: IFUDRLSXETXJHT-IDYZSHNDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C(C2CCCCC2)C2CCCCC2)CC1
InChIKey: PXFVUZDVIRDKOZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.6, ALogP 5.57, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CC(C)C(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ZYWFKPCNVPPHDB-YQHFOJDRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.45, ALogP 1.14, HBA 6, HBD 4, PSA 116.76, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QFKHZABETHFMHQ-MBFMUOJQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UIBVGCZFIFUINI-MBFMUOJQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): Cc1cc(Cl)cc(CCCOc2ccc(Cl)cc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LBAYMMNRHXDTGY-KIKMZWSBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.35, ALogP 4.28, HBA 5, HBD 3, PSA 96.22, QED 0.41
Compound (SMILES): Cc1cc(C(c2ccc(F)c(C)c2)c2cc(Cl)cc(Cl)c2OCC(O)C[C@@H](O)CC(=O)[O-])ccc1F.[Na+]
InChIKey: FHRNDOWIPMBRMM-FVXGQCTOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 539.4, ALogP 6.03, HBA 4, HBD 3, PSA 86.99, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: FQPDLFQJGSURHC-ZRENRBBTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.51, ALogP 2.44, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BVAULMYVOSWSBQ-KJMDXERQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.53, ALogP 2.21, HBA 6, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-IZAXUBKRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)c1cc(Sc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LRZWRHIGIREEPG-RTIDRIBKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.58, ALogP 5.87, HBA 5, HBD 3, PSA 86.99, QED 0.3
Compound (SMILES): Cc1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)c2ccc(F)cc2)cc2ccccc12.[Na+]
InChIKey: PFNLYBTYMZRLMJ-KDVKGMEDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 506.55, ALogP 5.57, HBA 4, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)COc1c(C(=O)O)ccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: AOUFLZQXBYFGOZ-DBXLBAIQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(Cc2ccccc2)CC1
InChIKey: ZRIOIQJUIUJPED-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.41, ALogP 3.24, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: BMCALDMFEXQQRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.4, ALogP 3.34, HBA 6, HBD 0, PSA 71.45, QED 0.65
Compound (SMILES): CCN1c2ncc(CCc3ccccn3)cc2C(=O)N(C)c2cccnc21
InChIKey: KTGXCGWBRPNPJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1C
InChIKey: DTTGMWBHWRMEES-QBFSEMIESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 253.3, ALogP 2.35, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIKey: VOKSWYLNZZRQPF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cc1cc(Cl)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)c(C)c2)c2ccc(F)c(C)c2)c1.[Na+]
InChIKey: SVGKKVRPEJYHLQ-RTIDRIBKSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 518.98, ALogP 5.69, HBA 4, HBD 3, PSA 86.99, QED 0.3
Compound (SMILES): CC(C)[C@H]1CC[C@H](N2CCC(N3C(=O)Cc4ccccc43)CC2)CC1
InChIKey: KZQZXGOXGSLNTB-UAPYVXQJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 340.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2C3CCCC2CCC3)CC1
InChIKey: XVFXJQGBDPFCRF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 338.5, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: QDBZCMIHMMMYES-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 553.68, ALogP 4.38, HBA 7, HBD 2, PSA 108.41, QED 0.27
Compound (SMILES): CCN1c2ncc(CNc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: ZBAIJDRMNLCRIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.89, ALogP 4.07, HBA 6, HBD 2, PSA 87.38, QED 0.5
Compound (SMILES): CCN1c2ncc(COc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: QTKKWORDBGQVCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.88, ALogP 4.16, HBA 6, HBD 0, PSA 71.45, QED 0.6
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: SSBKOEBEWJHUQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.85, ALogP 3.85, HBA 6, HBD 0, PSA 71.45, QED 0.62
Compound (SMILES): O=C1c2ccc(CCCCc3ccccc3)cc2CCN1O
InChIKey: CSMFVDUQGIWIFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase HETE (5-hydroperoxyeicosatetraenoic acid) in RBL-1 macrophage, a cell-free enzyme assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 295.38, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): CC1(C)C2CCC(CN3CCC(N4C(=O)Cc5ccccc54)CC3)C1C2
InChIKey: VBVYMUJWPFCVLU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 352.52, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3O)ncnc12
InChIKey: ZMLXUURZINLKCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/CyclinB (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 283.33, ALogP 2.79, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): Cc1cc(C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(CC(C)C)c2ccc(F)cc2)c1.[Na+]
InChIKey: ALLUIBAAUDYDNB-VQRYNINZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.53, ALogP 4.59, HBA 4, HBD 3, PSA 86.99, QED 0.48
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)c(I)cc3CC1C2C
InChIKey: BWXORCIRGKQZPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 411.33, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): Cc1cc(C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(C)c2ccc(F)cc2)c1.[Na+]
InChIKey: JSCOPCRJILTRKF-QVRWGPJBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.45, ALogP 3.56, HBA 4, HBD 3, PSA 86.99, QED 0.61
Compound (SMILES): NCCc1ccc2c(c1)OCO2
InChIKey: RRIRDPSOCUCGBV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 165.19, ALogP 0.92, HBA 3, HBD 1, PSA 44.48, QED 0.71
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2nc(O)n(C(C)C)c2n1
InChIKey: ATGNBOMVABHJMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 370.46, ALogP 2.91, HBA 8, HBD 4, PSA 108.12, QED 0.48
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2nc([N+](=O)[O-])n(C(C)C)c2n1
InChIKey: AUXBKZVZTPHVKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.46, ALogP 3.11, HBA 9, HBD 3, PSA 131.03, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: FMQWWPFJFLUCHZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 613.53, ALogP 3.45, HBA 8, HBD 2, PSA 128.72, QED 0.36
Compound (SMILES): C=CCN1CCC2(C)c3ccccc3CC1C2C
InChIKey: DCDPEUIZVWTSCT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 241.38, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): N=C(N)c1ccc(OCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: BJXTWYLLSITRJP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.47, ALogP 3.26, HBA 5, HBD 5, PSA 146.88, QED 0.17
Compound (SMILES): CN(O)C(=O)c1ccccc1
InChIKey: DDSSLJHUWRMSSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase HETE (5-hydroperoxyeicosatetraenoic acid) in RBL-1 macrophage, a cell-free enzyme assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 151.16, ALogP 1.15, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CCN1c2ncc(CCc3cccnc3)cc2C(=O)N(C)c2cccnc21
InChIKey: SHONGYQWPMGFBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIKey: QSEZKNHRUQRMIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.43, ALogP 3.4, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(COc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: GGICVMHKERQRRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.88, ALogP 4.04, HBA 6, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): CCN1c2ncc(COc3cccc(C(N)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VWPZVQSMQVKQCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.89, ALogP 3.56, HBA 6, HBD 1, PSA 101.65, QED 0.61
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1CCc1ccccc1
InChIKey: QDAZULNAIABWLW-CZIZESTLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.42, ALogP 3.96, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): CCN1c2ncc(CS(=O)(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: JWDXFZMJSOKLBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.93, ALogP 3.85, HBA 6, HBD 0, PSA 83.47, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccc2c(c1)OCO2
InChIKey: UKHOXDRZLIHDQY-KNTRCKAVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 359.38, ALogP 3.23, HBA 7, HBD 1, PSA 86.58, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1F
InChIKey: WLNBSCQSPXHJIX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.55, ALogP 6.4, HBA 2, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1
InChIKey: NNNAQZQJKTVKLR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.56, ALogP 6.26, HBA 2, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CCC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O
InChIKey: VLFRJRBSRCFKPU-AXNCTASFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 444.57, ALogP 5.06, HBA 6, HBD 2, PSA 100.9, QED 0.33
Compound (SMILES): O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)C1OC1C5=O
InChIKey: YMTRIUFFDHMDKK-TUNPWDSISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.29, ALogP 1.92, HBA 7, HBD 1, PSA 94.59, QED 0.72
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2nc(Br)n(C(C)C)c2n1
InChIKey: FEMOUEQPQKONSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.35, ALogP 3.96, HBA 7, HBD 3, PSA 87.89, QED 0.47
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: PYFSWHDVAVZUTG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.24, ALogP 5.57, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): COC(=O)[C@H]1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: ITFWLAOOLMWNLG-LFVBFMBRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 309.41, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC1C2Cc3ccccc3C1(C)CCN2Cc1ccccc1
InChIKey: QAAXWTHVNTVMCJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 291.44, ALogP 4.41, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)=CCN1CCC2(C)c3ccccc3CC1C2C
InChIKey: LVXVKULGFQUGIV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 269.43, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC1C2Cc3ccccc3C1(C)CCN2C
InChIKey: UPIJLTVYDZRYJT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 215.34, ALogP 2.84, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CCN1CCN(Cc2ccc(-c3ccc4c(Nc5cc(OC)c(Cl)cc5Cl)c(C#N)cnc4c3)cc2)CC1
InChIKey: JBDIYDCQQMNIJG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 546.5, ALogP 6.97, HBA 6, HBD 1, PSA 64.42, QED 0.27
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1
InChIKey: GBBYWKUYFILFHT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.57, ALogP 5.84, HBA 3, HBD 2, PSA 75.43, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: PASQTUHOWUMREB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.65, ALogP 7.93, HBA 2, HBD 1, PSA 49.41, QED 0.28
Compound (SMILES): COC(=O)c1ccccc1OC(=O)c1ccccc1
InChIKey: VFRPYBIGSSNAJS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 256.26, ALogP 2.69, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2ccccc2c1
InChIKey: SKSUKRWKVAZHJI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 262.31, ALogP 4.29, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(\O)OCC)C1C
InChIKey: FPXKPEYPNBANNM-OBGWFSINSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 329.4, ALogP 3.88, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): CCCCC1=C(C(=O)OCC)C(C)/C(=C(/O)OCC)C(C)=N1
InChIKey: QIYOHPACDHFMOR-JQIJEIRASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 309.41, ALogP 3.91, HBA 5, HBD 1, PSA 68.12, QED 0.57
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1
InChIKey: FNCMTVVTRRLGEA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 468.57, ALogP 6.71, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): CCN1c2ncc(COc3ccc(C(=O)OC)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VFPGKUDDYKPCGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.9, ALogP 4.24, HBA 7, HBD 0, PSA 84.86, QED 0.42
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(Cl)cc1
InChIKey: XBEHQYYSOYTBFQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 246.69, ALogP 3.79, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: YUJQHSDKOOGQRR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 505.45, ALogP 7.57, HBA 2, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1c(Cl)cccc1Cl
InChIKey: UJKDXGDSNOCPJP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 505.45, ALogP 7.57, HBA 2, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1Cl
InChIKey: KJWKJEQJUAQMMJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471, ALogP 6.91, HBA 2, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Cc1ccc(CCN)cc1
InChIKey: VKJXAQYPOTYDLO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 135.21, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CCN1c2ncc(COc3cccc([N+](=O)[O-])c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: RAEHLIVJXCOVLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.86, ALogP 4.37, HBA 7, HBD 0, PSA 101.7, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccccc4CN4CCOCC4)ccc23)c(Cl)cc1Cl
InChIKey: PRRFDTPNYZHVRD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 519.43, ALogP 6.66, HBA 6, HBD 1, PSA 70.41, QED 0.31
Compound (SMILES): C[S+]([O-])c1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1
InChIKey: ZRJYUYCGVMDHOG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.65, ALogP 6, HBA 3, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): CCN1c2ncc(COc3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LWTPUALMLDLRFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.87, ALogP 4.16, HBA 6, HBD 1, PSA 95.86, QED 0.6
Compound (SMILES): CCN1c2ncc(NCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: ACQRUGOIBSSJOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.88, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCOCC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: NSFWQMNOUSKVLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 549.46, ALogP 6.67, HBA 7, HBD 1, PSA 79.64, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)cc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: WXJGBVFCIMDFOO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.46, ALogP 6.67, HBA 7, HBD 1, PSA 79.64, QED 0.28
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccc(O)c(OC)c1
InChIKey: VCEHMGKRQOWBCE-KNTRCKAVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 361.39, ALogP 3.21, HBA 7, HBD 2, PSA 97.58, QED 0.62
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5cc(OC)c(Cl)cc5Cl)c4cc3OC)cc2)CC1
InChIKey: JRZDCQWEWLYACW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 576.53, ALogP 6.98, HBA 7, HBD 1, PSA 73.65, QED 0.24
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CCN5CCOCC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: USDCHIMLKWYBFE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 563.49, ALogP 6.72, HBA 7, HBD 1, PSA 79.64, QED 0.26
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(F)cc1
InChIKey: PMIPVYUBFZZBSH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.24, ALogP 3.28, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CCN5CCOCC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: LTDVWSGGZKNXIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 533.46, ALogP 6.71, HBA 6, HBD 1, PSA 70.41, QED 0.28
Compound (SMILES): CCN1c2ncc(COc3cc[n+]([O-])cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: GCJKAPWJHBJEPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.85, ALogP 3.09, HBA 6, HBD 0, PSA 85.5, QED 0.37
Compound (SMILES): CCN1c2ncc(COc3cc[n+]([O-])cc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: YVMOAVJHQOOGCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.39, ALogP 2.58, HBA 6, HBD 0, PSA 85.5, QED 0.38
Compound (SMILES): CSc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1
InChIKey: DFPRBHBHDSZUJQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.65, ALogP 6.98, HBA 3, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): O=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)NCCOCc1ccccc1
InChIKey: HSKXGSAIEWWVOI-BHVANESWSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 675.79, ALogP 5.19, HBA 7, HBD 3, PSA 134.88, QED 0.11
Compound (SMILES): COc1ccc(C2C=CNC=C2)cc1
InChIKey: PAFICVZRCHVRHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 187.24, ALogP 2.41, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1
InChIKey: KJVQIZVWVHDENK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 450.58, ALogP 6.57, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1C
InChIKey: YIYITFPXCQENSL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.61, ALogP 6.88, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1
InChIKey: ANLNFRWXCULLSI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.58, ALogP 6.27, HBA 3, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): CCC(OCCCCNCCSS(=O)(=O)O)C1CCCCC1
InChIKey: SWIWTGCCJDTXLT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Activity against rat brain Farnesyltransferase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.55, ALogP 3.27, HBA 5, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras-processing in H-Ras transformed NIH3T3 fibroblasts
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 976.1, ALogP 4.45, HBA 10, HBD 8, PSA 260.75, QED 0.04
Compound (SMILES): O=C(CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)NCCc1ccccc1
InChIKey: JOMJUWAAYRJJBC-DHUJRADRSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 645.76, ALogP 5.21, HBA 6, HBD 3, PSA 125.65, QED 0.14
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: QHESHAOBGKRAPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 519.43, ALogP 6.66, HBA 6, HBD 1, PSA 70.41, QED 0.31
Compound (SMILES): CCN1c2ncc(COc3cc[n+]([O-])cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: PGICMOMWBVXUKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.4, ALogP 2.44, HBA 6, HBD 0, PSA 85.5, QED 0.51
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CCN5CCOCC5)cc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VZVRQUVRJYCOJH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 563.49, ALogP 6.72, HBA 7, HBD 1, PSA 79.64, QED 0.26
Compound (SMILES): CCN1c2ncc(C[S+]([O-])c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: PJHNLYXCFFTMJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.93, ALogP 4.19, HBA 5, HBD 0, PSA 72.39, QED 0.46
Compound (SMILES): CCN1c2ncc(CSc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: TYPYIAOCHCKFIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.93, ALogP 5.17, HBA 5, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): CCN1c2ncc(COc3cc[n+]([O-])c(C(F)(F)F)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: KAZIWSBVZDUBAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.85, ALogP 4.11, HBA 6, HBD 0, PSA 85.5, QED 0.32
Compound (SMILES): CCN1c2ncc(COc3cc[n+]([O-])c(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: OHJHLJNZRORZMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.88, ALogP 3.4, HBA 6, HBD 0, PSA 85.5, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1OC
InChIKey: JWOGKNZMXNLJDJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 6.28, HBA 4, HBD 1, PSA 67.87, QED 0.42
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IFHBUYGFCSEHIF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 492.96, ALogP 3.88, HBA 7, HBD 2, PSA 106.34, QED 0.2
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCOCC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: RQDHXJAKYHOLIQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 519.43, ALogP 6.66, HBA 6, HBD 1, PSA 70.41, QED 0.31
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1
InChIKey: IRDROVAEOXLNCZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.61, ALogP 6.28, HBA 4, HBD 1, PSA 67.87, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)c1
InChIKey: FKKQVDLSFNPSNB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.58, ALogP 6.57, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1
InChIKey: HLCGWRVWUAIGDE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.58, ALogP 6.57, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CCn3nnc4ccccc4c3=O)C(=O)NO)cc2)cc1
InChIKey: ITDDXQSXMTUIFM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.47, ALogP 2.92, HBA 8, HBD 2, PSA 130.13, QED 0.31
Compound (SMILES): O=C(NO)C(CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: XYVVUCAHUUIYFV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 445.48, ALogP 2.95, HBA 6, HBD 3, PSA 113.42, QED 0.29
Compound (SMILES): O=C(NO)C(CCCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: QYMKPTMAFMKKTC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.49, ALogP 3.93, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)CP(=O)(O)O
InChIKey: OPTQBHLRSXBIHD-JTCWOHKRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against microsomal squalene synthase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 5.2, HBA 2, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): COC(=O)c1ccccc1C(=O)OC
InChIKey: NIQCNGHVCWTJSM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 1.26, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1-c1ccccc1
InChIKey: WNAFVJVEADYQAI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 3.14, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CCCC1C(C(=O)OCC)=C(C)N=C(C)/C1=C(\O)OC
InChIKey: FCFUFMMLEUYHMD-OWBHPGMISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 281.35, ALogP 3.13, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCCSc2ccccc2)C1C
InChIKey: CUHAMGYOMBKPLA-HTXNQAPBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested for inhibition of [3H]PAF binding to rabbit Platelet activating factor receptor 
Measurement: Ki = 68.77 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.49, ALogP 4.51, HBA 6, HBD 1, PSA 68.12, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: CVDJCAGQJXAZJI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 532.48, ALogP 6.58, HBA 6, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): COC(=O)C1C2CCC(C2)CC1c1ccccc1
InChIKey: DRIXPIWDZOXGSL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 244.33, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1C2
InChIKey: BXNXEXWOZMNHST-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 3816 nM (pChEMBL 5.420000076293945)
Descriptors: MW 242.32, ALogP 3.43, HBA 2, HBD 0, PSA 26.3, QED 0.74