lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccc4ccccc4n3)c3ccccc32)cc1
InChIKey: ZYOOETOIEXEEDN-JVCXMKTPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 463.5, ALogP 3.66, HBA 5, HBD 2, PSA 103.76, QED 0.44
Compound (SMILES): CNc1nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)nc(Nc2ccccc2)n1
InChIKey: SSLVWYICUWBRDT-ZMOGYAJESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 460.45, ALogP 4.28, HBA 11, HBD 3, PSA 152.63, QED 0.19
Compound (SMILES): CCCCCc1cc(=O)c2cc(O)ccc2o1
InChIKey: PXRUPLWEDFSNNO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 232.28, ALogP 3.23, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CCCc1cc(=O)c2ccc(O)cc2o1
InChIKey: KILWUYVTGXMRNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)c1cc(=O)c2ccc(O)cc2o1
InChIKey: LADNFLGBRREJSK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.62, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CC(C)Cc1cc(=O)c2ccc(O)cc2o1
InChIKey: NKRSGSWIAQOUDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.7, HBA 3, HBD 1, PSA 50.44, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(=O)c2ccc(O)cc2o1
InChIKey: OSSKUNVMYAVZDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.8, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCCCCc1cc(=O)c2ccc(O)cc2o1
InChIKey: FTZZUMJIGQCONH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 3.23, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc3c(cc2o1)OCO3
InChIKey: NCDQRBCIFMHDJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 2.82, HBA 4, HBD 0, PSA 48.67, QED 0.72
Compound (SMILES): CC(C)Cc1cc(=O)c2cc3c(cc2o1)OCO3
InChIKey: OINXYIUQDPNNSU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 2.72, HBA 4, HBD 0, PSA 48.67, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3
InChIKey: ISYZEFNJKQNQMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.25, ALogP 3.19, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: ZQWUTROGYWCKJU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 234.25, ALogP 2.5, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CCc1oc2ccccc2c(=O)c1O
InChIKey: WSRQPWVZPAULML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.2, ALogP 2.06, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): CCCc1oc2ccccc2c(=O)c1O
InChIKey: LOMWKJXWDWWKNE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)c1oc2ccccc2c(=O)c1O
InChIKey: KPSBZQIKIRVVTK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.22, ALogP 2.62, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CC(C)Cc1oc2ccccc2c(=O)c1O
InChIKey: OGUCWRGVKQHIHJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.7, HBA 3, HBD 1, PSA 50.44, QED 0.84
Compound (SMILES): CC(C)(C)c1oc2ccccc2c(=O)c1O
InChIKey: RMDZJHRFMZJMQZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.8, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCCCCc1oc2ccccc2c(=O)c1O
InChIKey: QBUBFCMBETVQHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 3.23, HBA 3, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): COc1ccc(-c2coc3cc(O)c(O)cc3c2=O)cc1
InChIKey: GCWOYVFHJDNKIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): CCCOc1ccc(/C=N/NC2=NC(c3ccccc3O)CC(c3ccccc3)=N2)c(O)c1
InChIKey: JEBPYATXZHABCX-WPWMEQJKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 442.52, ALogP 4.8, HBA 7, HBD 3, PSA 98.8, QED 0.36
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12
InChIKey: GYLUFQJZYAJQDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(-c2ccc([N+](=O)[O-])c(O)c2)coc2cc(O)c(O)cc12
InChIKey: GPRLGQDTCWBGKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.24, ALogP 2.49, HBA 7, HBD 3, PSA 134.04, QED 0.38
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)c(O)cc12
InChIKey: NHPSEEFMOLEZQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.25, ALogP 2.6, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): COc1ccc(C2COc3cc(O)c(O)cc3C2=O)cc1
InChIKey: PZSNGTWDLWGBMP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.28, ALogP 2.47, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C1c2cc(O)c(O)cc2OCC1c1ccc(O)cc1
InChIKey: ZAIJTQZQMCNJHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.26, ALogP 2.16, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): Cc1cccc(C2COc3cc(O)c(O)cc3C2=O)c1
InChIKey: BLCHGDNHQAWIPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): COc1ccc(C2COc3cc(O)c(O)cc3C2)cc1
InChIKey: HEMAEFVLALEJDS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 272.3, ALogP 2.83, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): Oc1cc2c(cc1O)OCC(c1ccc3c(c1)OCO3)C2
InChIKey: DJLSRLIZCRXUKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 2, PSA 68.15, QED 0.79
Compound (SMILES): Cc1cccc(C2COc3cc(O)c(O)cc3C2)c1
InChIKey: FIBYBKYAFBKXSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 256.3, ALogP 3.12, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIKey: ORDAZKGHSNRHTD-UXHICEINSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 394.42, ALogP 4.01, HBA 6, HBD 0, PSA 63.22, QED 0.77
Compound (SMILES): Cc1ccc(-c2coc3c(O)c(O)ccc3c2=O)cc1
InChIKey: OANWEBOHKLZIJJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O
InChIKey: ZZAJQOPSWWVMBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1c(-c2ccccc2)coc2c(O)c(O)ccc12
InChIKey: HNPAPWSBQJTTPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)coc2c(O)c(O)ccc12
InChIKey: OXYPFUPOFGTDMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)coc2c(O)c(O)ccc12
InChIKey: KGASEMKSFXQPPD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): Cc1cccc(-c2coc3c(O)c(O)ccc3c2=O)c1
InChIKey: LMOHOVNLHFEKAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 268.27, ALogP 3.18, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=c1c(-c2cccc(C(F)(F)F)c2)coc2c(O)c(O)ccc12
InChIKey: VKTSPNMYQKLXBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 322.24, ALogP 3.89, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): COc1ccc(C2COc3c(ccc(O)c3O)C2)cc1
InChIKey: DMKTUGNUTHQWNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 272.3, ALogP 2.83, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): COc1ccc(C2COc3c(ccc(O)c3O)C2)cc1OC
InChIKey: WGXHTRSZNNBRAN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 2.83, HBA 5, HBD 2, PSA 68.15, QED 0.85
Compound (SMILES): Cc1ccc(C2COc3c(ccc(O)c3O)C2)cc1
InChIKey: HTBKUQNSWOMLNH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 256.3, ALogP 3.12, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): O=C(O)Cc1ccccc1O
InChIKey: CCVYRRGZDBSHFU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMK2alpha in rat cerebrocortical membranes
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=c1ccc(S(=O)(=O)c2cc3ccccc3o2)n[nH]1
InChIKey: RBZSSTPBYFHRSR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.27, ALogP 1.35, HBA 5, HBD 1, PSA 93.03, QED 0.76
Compound (SMILES): O=C(O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
InChIKey: JCZUIWYXULSXSW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of ALR1 (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 416.24, ALogP 3.66, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(=O)[nH]n2)oc2ccc(Cl)cc12
InChIKey: FXFPQPNUMWQRAO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 324.75, ALogP 2.31, HBA 5, HBD 1, PSA 93.03, QED 0.78
Compound (SMILES): Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: BRSNNJIJEZWSBU-XNIJJKJLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 434.43, ALogP 0.22, HBA 12, HBD 4, PSA 182.68, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cccc(OCC/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)c1
InChIKey: AMYLHZCZJGVTFT-IGNCQIMGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 21.48 nM (pChEMBL 7.670000076293945)
Descriptors: MW 457.7, ALogP 6.87, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1ccc(OCC/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)cc1
InChIKey: UNDUGXOFFFAITG-IGNCQIMGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 78.22 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.7, ALogP 6.87, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1ccccc1/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: ZIXCCDXAORGXTL-BTGXJRSQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 257.33 nM (pChEMBL 6.590000152587891)
Descriptors: MW 453.71, ALogP 7.51, HBA 2, HBD 2, PSA 49.33, QED 0.19
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\CCOc1cccc(C(C)(C)CCCCO)c1
InChIKey: YNNMYYFUBWIVHE-YUZOCMECSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.64, ALogP 5.07, HBA 4, HBD 3, PSA 78.79, QED 0.23
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\CCOc1cccc(C(C)(C)CCCCBr)c1
InChIKey: NHGYFEZLOSSGAR-YUZOCMECSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 508.54, ALogP 6.47, HBA 3, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\CCOc1cccc(C(C)(C)CCCCN=[N+]=[N-])c1
InChIKey: MDXFMWMSCNORCG-YUZOCMECSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 470.66, ALogP 6.38, HBA 4, HBD 2, PSA 107.32, QED 0.09
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C/C=C\CCOc1cccc(C(C)(C)CCCC#N)c1
InChIKey: JROIJIVZQJDADW-YUZOCMECSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 440.63, ALogP 5.6, HBA 4, HBD 2, PSA 82.35, QED 0.26
Compound (SMILES): CCCCCCC(C)(C)c1cccc(OCC/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)c1
InChIKey: NXDFOKJLFVLPDN-PIYJQUHVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 497.76, ALogP 7.82, HBA 3, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SOSLMHZOJATCCP-AEIZVZFYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent SM5F peptide from XIAP linker BIR3 domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.38, ALogP 0.78, HBA 10, HBD 6, PSA 170.05, QED 0.35
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: SXOZSDJHGMAEGZ-IGKKHSBFSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant RSK2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in substrate phosphorylation using GST-fusion protein containing ERalpha-Ser167 sequence-RLASTND as substrate by chemiluminescence analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 516.46, ALogP 1.92, HBA 12, HBD 4, PSA 182.19, QED 0.36
Compound (SMILES): O=C1CCCC(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RGMHIFQLKSXUQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.44, ALogP 3.15, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): O=C1CCCC(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: QPDOXFZMEXGLGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.48, ALogP 3.68, HBA 4, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HTUTXORRNIHWIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.49, ALogP 3.85, HBA 4, HBD 0, PSA 43.86, QED 0.5
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: RERVVDVRYYKMKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.53, ALogP 4.38, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QNXBNMZKKDROGR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.49, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1C1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: OBKXULMELCPTCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 461.53, ALogP 4.09, HBA 4, HBD 0, PSA 43.86, QED 0.5
Compound (SMILES): CC1C(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C1C
InChIKey: NQWNULMTHITOFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.47, ALogP 3.25, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CC1C(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)C1C
InChIKey: CSFHFKZZZJQWHN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 437.51, ALogP 3.78, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): O=C(NN1CCCCC1)C1=NS(=O)(=O)N(Cc2ccccc2)C(c2ccc(Cl)cc2)=C1
InChIKey: PQHMHJIMVSLJDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in ICR mouse vas deferens assessed as reversal of WIN-55212-2-induced effect on electrically-stimulated contraction
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.97, ALogP 3.4, HBA 4, HBD 1, PSA 82.08, QED 0.74
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIKey: FQCKMBLVYCEXJB-MNSAWQCASA-L
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): CCCCCCN1C(c2ccc(Cl)cc2)=CC(C(=O)NN2CCCCC2)=NS1(=O)=O
InChIKey: YNAFMBOYEHPUJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in ICR mouse vas deferens assessed as reversal of WIN-55212-2-induced effect on electrically-stimulated contraction
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.01, ALogP 3.78, HBA 4, HBD 1, PSA 82.08, QED 0.61
Compound (SMILES): CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-RPQBTBOMSA-M
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GNIYZHFLRFNYMZ-KMDXXIMOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 597.81, ALogP 3.49, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): C[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: RKZORBYVFSJNHI-NKKJXINNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 595.79, ALogP 3.03, HBA 7, HBD 3, PSA 120.5, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@@]2(CCc3ccccc32)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ZGCIQVPLYZBUHQ-KGPFVPCYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 595.79, ALogP 3.33, HBA 7, HBD 3, PSA 120.5, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@]2(CCc3ccccc32)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ZGCIQVPLYZBUHQ-AEPSZFNXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 595.79, ALogP 3.33, HBA 7, HBD 3, PSA 120.5, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@@](C)(Cc2ccccc2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ITTWBEZYTYPCGB-HVGAQBFTSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 597.81, ALogP 3.49, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): C[C@@H]1NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ITTWBEZYTYPCGB-GAOIQBMKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 597.81, ALogP 3.49, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): C[C@H]1CN2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCCSSc2ccccn2)C(=O)NC(C)(C)C(=O)N1
InChIKey: ALYDIERJMKHYLO-NKKJXINNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 569.8, ALogP 3.71, HBA 7, HBD 3, PSA 103.43, QED 0.33
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](c2ccccc2)NC1=O
InChIKey: MAESVPGWPSVAHM-ZDXQCDESSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 583.78, ALogP 3.62, HBA 7, HBD 3, PSA 120.5, QED 0.3
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC1=O
InChIKey: VOORCQROXYSHCG-CCDWMCETSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 611.83, ALogP 3.88, HBA 7, HBD 3, PSA 120.5, QED 0.26
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCc2ccccc2)NC1=O
InChIKey: DIIWIWBDXZTFQP-KKUQBAQOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 625.86, ALogP 4.27, HBA 7, HBD 3, PSA 120.5, QED 0.24
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](COCc2ccccc2)NC1=O
InChIKey: UAUCMCUCWAXYRK-CCDWMCETSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 627.83, ALogP 3.47, HBA 8, HBD 3, PSA 129.73, QED 0.24
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O
InChIKey: HNLHPMBNXUOXHG-OKZBNKHCSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 537.71, ALogP 1.24, HBA 8, HBD 4, PSA 140.73, QED 0.27
Compound (SMILES): C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: SNOZDSAKXKVXTD-OKZBNKHCSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 521.71, ALogP 2.27, HBA 7, HBD 3, PSA 120.5, QED 0.35
Compound (SMILES): Nc1ncc(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIKey: QKJAXHBFQSBDAR-OWOJBTEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.05, ALogP 2.29, HBA 3, HBD 4, PSA 99.59, QED 0.65
Compound (SMILES): NC(=S)N/N=C/c1ccc(Cl)cc1
InChIKey: FABQYDLGFZXBIK-VZUCSPMQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NCCS(=O)(=O)O
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 125.15, ALogP -1.17, HBA 3, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NC(=S)N/N=C/c1ccccc1Cl
InChIKey: ZGPJVXICCFYSRT-VZUCSPMQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NC(=S)N/N=C/c1ccccc1F
InChIKey: AAVLMTXPFUGOSG-VZUCSPMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 197.24, ALogP 0.99, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: OABRYNHZQBZDMG-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3 receptor (unknown origin)
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 364.46, ALogP 2.99, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)ccc1OC
InChIKey: VPBJNBUDASILSQ-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 334.44, ALogP 2.98, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC
InChIKey: YSQJEBUGELTUQM-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 430.29, ALogP 2.69, HBA 4, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(I)ccc1OC
InChIKey: XMDJBMQNVMNFTN-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.26, ALogP 2.68, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
InChIKey: FKUQSZKJDBSUAF-ZDUSSCGKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.29, ALogP 2.85, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(Br)ccc1OC
InChIKey: YZUDCCCPYDXRSM-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.26, ALogP 2.84, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: ARSRJFRKVXALTF-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 42128.5 nM (pChEMBL 4.380000114440918)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)cc1
InChIKey: JXXNMAIVGNIWSS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 480.65, ALogP 4.81, HBA 6, HBD 1, PSA 92.78, QED 0.49
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(C)C)cc1
InChIKey: MJVHOJCMTONSPL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]Ang 2 from AT1 receptor in rat liver membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.65, ALogP 4.46, HBA 6, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2cccnc2)o1
InChIKey: NXVPISHGIGILFV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.76, HBA 5, HBD 1, PSA 83.64, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)cc1
InChIKey: AGGOHASDENHVKD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.43, ALogP 3.24, HBA 6, HBD 1, PSA 105.12, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(C(C)=O)C(c3cccs3)C2)c1
InChIKey: JFRGBKICOCYMMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.49, ALogP 3.21, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIKey: OCUOPGYEWAAIOL-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 7287 nM (pChEMBL 5.139999866485596)
Descriptors: MW 399.45, ALogP 3.39, HBA 8, HBD 1, PSA 92.62, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(C)cc2)cc1
InChIKey: JRUNVBZPLBQEBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.46, ALogP 2.48, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIKey: JCKRZMGEVAGHHV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in A2780/ADR cells by calcein AM assay
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 526.64, ALogP 6.34, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
InChIKey: WKEBQZAUNGERGA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 595.7, ALogP 5.83, HBA 7, HBD 2, PSA 98.36, QED 0.23
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: XKKWPFKDCSUYBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1
InChIKey: QWAQFKPHWVBFHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 514.59, ALogP 1.97, HBA 12, HBD 1, PSA 124.75, QED 0.29
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)NS1(=O)=O
InChIKey: FBFPKPPWVZPZDO-GOTSBHOMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.62, ALogP 3.02, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Competitive inhibition of recombinant human tyrosinase expressed in baculovirus infected sf9 cells using L-DOPA as substrate by double-reciprocal plot analysis
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cnc(N)n3nc(-c4ccco4)nc13)CC2
InChIKey: HXHKXXRIQOWOHI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 406.45, ALogP 2.54, HBA 9, HBD 1, PSA 103.94, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccco4)cc13)CC2
InChIKey: JXCCNCOVOMQXNP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.48, ALogP 5.28, HBA 6, HBD 0, PSA 57.21, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccn4)cc13)CC2
InChIKey: VLMCHIMKCURVRR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 430.5, ALogP 5.08, HBA 6, HBD 0, PSA 56.96, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccc4)cc13)CC2
InChIKey: LNYCQEZPPFYNOL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 429.52, ALogP 5.68, HBA 5, HBD 0, PSA 44.07, QED 0.39
Compound (SMILES): COc1cccc(-c2cc3c(CN4CCc5cc(OC)c(OC)cc5C4)ccc(OC)c3o2)c1
InChIKey: HIASAPHKGILEIV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 459.54, ALogP 5.69, HBA 6, HBD 0, PSA 53.3, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccc4F)cc13)CC2
InChIKey: NTHIAFXFYRUEJP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.51, ALogP 5.82, HBA 5, HBD 0, PSA 44.07, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccccc4C(F)(F)F)cc13)CC2
InChIKey: RDAVKEYAUFGPDX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 497.51, ALogP 6.7, HBA 5, HBD 0, PSA 44.07, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4cccc(C(=O)NCCN(C)C)c4)cc13)CC2
InChIKey: MGJOAQODMQCCGV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 543.66, ALogP 4.98, HBA 7, HBD 1, PSA 76.41, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NCCN(C)C)cc13)CC2
InChIKey: IWHCCXKZMXALTR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 2068 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.57, ALogP 3.31, HBA 7, HBD 1, PSA 76.41, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NCC(C)(C)N)cc13)CC2
InChIKey: JYEPTVGXWUQMKF-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 467.57, ALogP 3.48, HBA 7, HBD 2, PSA 99.19, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NC4CN5CCC4CC5)cc13)CC2
InChIKey: RKQFKAILJGXGRP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 505.62, ALogP 3.84, HBA 7, HBD 1, PSA 76.41, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)N4CCC(N5CCCC5)CC4)cc13)CC2
InChIKey: IVEMQVDPOPYVKY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 533.67, ALogP 4.72, HBA 7, HBD 0, PSA 67.62, QED 0.44
Compound (SMILES): OC1(c2ccccc2Cl)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UOVZXNPDZHFAHL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1
InChIKey: GIHNTRQPEMKFKO-SKTNYSRSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 4.21, HBA 1, HBD 0, PSA 17.07, QED 0.56