lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(Cl)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: RRVAUXSWYWFCBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.16, ALogP 4.68, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Nc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: YLBNNRSIJXPIPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 301.73, ALogP 3.61, HBA 4, HBD 1, PSA 65.46, QED 0.75
Compound (SMILES): O=c1cc(CO)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: XRPPQEKQBAAYCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 316.74, ALogP 3.52, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccc2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: GKDTZTCVQUDIOK-OFGJWSIKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 2.52, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc2ccccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: GVQUSRSCPJNPOL-OFGJWSIKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 447.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.37, ALogP 2.52, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc2ncccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: LOQQANAIGUGLLV-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 281.36, ALogP 1.92, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: XWJNWIRKHFAHNU-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 266.37, ALogP 0.92, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c1
InChIKey: AZJDURDSAAETFU-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 970.4 nM (pChEMBL 6.010000228881836)
Descriptors: MW 291.38, ALogP 0.79, HBA 4, HBD 1, PSA 73.2, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: FBXOWKVSPTZION-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 858.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 280.39, ALogP 1.23, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: WTGTUULMPPUNIJ-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 645.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.38, ALogP 0.79, HBA 4, HBD 1, PSA 73.2, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: DSEDACYVHWKFBD-PHIMTYICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 311.36, ALogP 0.82, HBA 5, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): O=C(N1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: ZJOSLPFWTDWQLI-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 223.32, ALogP 0.74, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(N1CCC(Cc2ccccc2)CC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: ZQFXQANBGBYDQG-YRHSHNQNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 2.6, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C1CCCC2[C@H]3CNC[C@H](C3)CN12
InChIKey: KWVYCGMBGRYVQH-QIIDTADFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin)
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CN1C[C@@H]2C[C@H](C1)C1CCCC(=O)N1C2
InChIKey: ONDDMIQCYQALKD-MTULOOOASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin)
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C1NCC2CNCC1C2
InChIKey: PTPQJKANBKHDPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 126.2, ALogP -0.18, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): c1ccc(CN2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: KAAITWOSDOCHEH-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 216.33, ALogP 1.73, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ZFVNQMTWYYKBES-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 226.32, ALogP 1.46, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: PDBFJKYVVLJGLK-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: YOKFYQFSBOONTD-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: NTZYVFVKJYBPJP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 196.29, ALogP 0.85, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VWIFFPUZNUNFFD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 196.29, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: RDHBLGMTKTXYHR-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 222.33, ALogP 1.24, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: DGBBHTPLSRKOQP-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 236.36, ALogP 1.63, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NWMDITAFPASRMF-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 453.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 230.31, ALogP 1.37, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: HDMZSOZFUWCAPB-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccccc1[N+](=O)[O-])N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: DLQRCLQNTCMSIS-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 1.28, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccc([N+](=O)[O-])c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: VYWUOMFUIWQVIP-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 275.31, ALogP 1.28, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: HKRWBPHVBQHDKG-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 244.34, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: UYKYJGRACOOEEE-OFGJWSIKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.67, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JODNMBJSGFPDHC-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 197.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 248.3, ALogP 1.51, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(Cl)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: PXHQXSYZRUJECU-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 130.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 264.76, ALogP 2.02, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(Br)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IUOWCWPBCXERHD-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 309.21, ALogP 2.13, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cl.O=C(c1ccc(O)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JKDWSSNQWAFSGX-NJJJQDLFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 246.31, ALogP 1.07, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: OAARBMJRRUJSEX-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 255.32, ALogP 1.24, HBA 3, HBD 1, PSA 56.13, QED 0.82
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: GDZNWZDWKNNDST-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 275.31, ALogP 1.28, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c(OC)c1.O=C(O)/C=C/C(=O)O
InChIKey: VFDUPBOYJMUYBB-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 290.36, ALogP 1.39, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: MUYUSOHRWZFKLH-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 454.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 231.3, ALogP 0.76, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cnccn1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NQEAZCVTKFTIQD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 232.29, ALogP 0.16, HBA 4, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cncc(Br)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: KZQZIWMAJPYABZ-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 291.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 310.2, ALogP 1.53, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NKNJTKRRALHHIN-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccs1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FCGMQAZTWZEIBP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 236.34, ALogP 1.43, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cc2ccccc2[nH]1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: DXJQCRWSJRNYFE-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.85, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1c[nH]c2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IRMSZRHSNSAJHL-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.85, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCN(CC2CC2)CC3)cc1
InChIKey: AQRDKFVOYVDLCT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced effect by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 307.44, ALogP 4.08, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1
InChIKey: IWPSIGJPCATAFI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 321.46, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cn1c(=O)ccc2cc(COc3ccc4c(c3)CCN(C3CCC3)CC4)ccc21
InChIKey: JBIYYPWYTHJKBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 388.51, ALogP 4.07, HBA 4, HBD 0, PSA 34.47, QED 0.68
Compound (SMILES): c1cc2c(cc1OCC1CCNCC1)CCN(C1CCC1)CC2
InChIKey: FZXJCOVWXQDATF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 314.47, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
InChIKey: DMLHXMGQTILWCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 378.54, ALogP 2.44, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): Cc1cc(C(=O)N2CCC(Oc3ccc4c(c3)CCN(C3CCC3)CC4)CC2)no1
InChIKey: MYAXDFIQUFKCGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 409.53, ALogP 3.62, HBA 5, HBD 0, PSA 58.81, QED 0.77
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc2c(c1)OCO2
InChIKey: AVVIXBQVVAAVHK-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 465.59, ALogP 3.67, HBA 6, HBD 1, PSA 63.27, QED 0.57
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCNCC2
InChIKey: LABRWGKKPFQRIQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 288.44, ALogP 2.63, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN(C)CCCC3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)ccc21
InChIKey: PVWATSQEKUHFAQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 621.77, ALogP 7.64, HBA 5, HBD 0, PSA 48.73, QED 0.16
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1c[nH]c2ccccc12
InChIKey: IFNVQDLRTIRQNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.53, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CN(C)CCCC3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)c2c1
InChIKey: CKTRVQRYRAVIKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 469.56, ALogP 5.87, HBA 4, HBD 1, PSA 61.28, QED 0.35
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(N)cc3)ccc21
InChIKey: HBJSMFYRIUQMKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Allosteric modulation at wild-type human SERT site S2 expressed in african green monkey COS7 cells assessed as inhibition of [3H]citalopram dissociation at 30 uM by scintillation counting analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 390.5, ALogP 5.19, HBA 3, HBD 1, PSA 38.49, QED 0.59
Compound (SMILES): CN(C)CCCC1(c2ccc(Br)cc2)OCc2cc(C#N)ccc21
InChIKey: SOYXTZZNZQFLGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 by scintillation counting analysis
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 385.31, ALogP 4.44, HBA 3, HBD 0, PSA 36.26, QED 0.76
Compound (SMILES): CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccccc1
InChIKey: DXRQZUHPJZHMKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Allosteric modulation at wild-type human SERT site S2 expressed in african green monkey COS7 cells assessed as inhibition of [3H]citalopram dissociation at 30 uM by scintillation counting analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 414.52, ALogP 5.43, HBA 3, HBD 0, PSA 36.26, QED 0.49
Compound (SMILES): CCCc1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: PHNHJRXJJIETAQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 393.49, ALogP 6.11, HBA 4, HBD 0, PSA 39.94, QED 0.35
Compound (SMILES): c1ccc2nc(COc3ccc4ncn(-c5ccncc5)c4c3)ccc2c1
InChIKey: ZNDBGOQQHAKYTD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.4, ALogP 4.55, HBA 5, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)CCNCC3)CC1
InChIKey: XFMAJARUDAULHP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 288.43, ALogP 2.63, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): c1ccc(N2CCc3ccc(OCCCN4CCCCC4)cc3CC2)cc1
InChIKey: IOCXEAYYBZJHHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 364.53, ALogP 4.55, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CC1)CC2
InChIKey: FVUHMXKJJTVQKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 342.53, ALogP 3.75, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCO1)CC2
InChIKey: NXSLQNZNLLDVBI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 372.55, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1cc2c(cc1OCCN1CCCCC1)CCN(CC1CC1)CC2
InChIKey: VSGRIQNOEXFJLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 328.5, ALogP 3.36, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): c1ccc2nc(COc3ccc4ncn(-c5ccncn5)c4c3)ccc2c1
InChIKey: NRDAQXSEPMKYFE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 353.39, ALogP 3.94, HBA 6, HBD 0, PSA 65.72, QED 0.49
Compound (SMILES): c1ccc2nc(COc3ccc4ncn(-c5nccs5)c4c3)ccc2c1
InChIKey: PPBRAQRMMLILEZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.43, ALogP 4.61, HBA 6, HBD 0, PSA 52.83, QED 0.47
Compound (SMILES): COc1cc2nc(C(C)C)n(-c3ccccc3)c2cc1OCc1ccc2ccccc2n1
InChIKey: YTYVYPAPXMLUQN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 423.52, ALogP 6.28, HBA 5, HBD 0, PSA 49.17, QED 0.32
Compound (SMILES): c1ccc(-n2cnc3ccc(OCc4ccc5ccccc5n4)cc32)cc1
InChIKey: CLRZKWDDCHPPFI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 351.41, ALogP 5.15, HBA 4, HBD 0, PSA 39.94, QED 0.45
Compound (SMILES): c1ccc(-n2cnc3ccc(OCc4ccc5ccccc5n4)nc32)cc1
InChIKey: GMUTURIEUQLYFE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.4, ALogP 4.55, HBA 5, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1OCc1ccc2ccccc2n1
InChIKey: IAYIPSAVECGRQO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.44, ALogP 5.16, HBA 5, HBD 0, PSA 49.17, QED 0.42
Compound (SMILES): COCc1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: TZZJFMMSJSBPDV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 395.46, ALogP 5.3, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): CN(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: JLLQGMQQTIHJPS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 394.48, ALogP 5.22, HBA 5, HBD 0, PSA 43.18, QED 0.41
Compound (SMILES): Cc1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: QBYKGPDSZZURMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.44, ALogP 5.46, HBA 4, HBD 0, PSA 39.94, QED 0.42
Compound (SMILES): CCc1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: ZXZNWBIQULCEDI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.46, ALogP 5.72, HBA 4, HBD 0, PSA 39.94, QED 0.39
Compound (SMILES): c1ccc(-n2c(C3CC3)nc3ccc(OCc4ccc5ccccc5n4)cc32)cc1
InChIKey: XGSUMVPLSLUJFL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 391.47, ALogP 6.03, HBA 4, HBD 0, PSA 39.94, QED 0.37
Compound (SMILES): CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccccc1
InChIKey: DUSPRZSUFQRSKK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.49, ALogP 6.28, HBA 4, HBD 0, PSA 39.94, QED 0.35
Compound (SMILES): Cl.NCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: NHUZHVAPAIJQRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 247.72, ALogP 3.38, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): Cl.NCc1ccc(OCc2ccccc2)cc1
InChIKey: RSZFCDGHJLBYEB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 3225 nM (pChEMBL 5.489999771118164)
Descriptors: MW 213.28, ALogP 2.72, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): Cl.NCc1ccc(OCc2ccccc2F)cc1
InChIKey: VCEAPZBMHGKMHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 231.27, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Cl.NCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: CYPDLWIUOMSUJR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 231.27, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Cl.NCc1ccc(OCc2ccc(F)cc2)cc1
InChIKey: YYONFKYBFNEIKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 231.27, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Cl.NCc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: UZVSKGBBGCJIRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 247.72, ALogP 3.38, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1
InChIKey: YDZVDTLMNTWEPN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 < 750 nM (pChEMBL 6.125)
Descriptors: MW 375.46, ALogP 4.56, HBA 5, HBD 2, PSA 79.8, QED 0.55
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UYCSDEVCYIFHRT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 506.35, ALogP 4.63, HBA 4, HBD 1, PSA 81.4, QED 0.6
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIKey: JMDJVYRZNMQKFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.35, ALogP 4.63, HBA 4, HBD 1, PSA 81.4, QED 0.6
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: RTHMHPHETQFWGP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 506.35, ALogP 4.63, HBA 4, HBD 1, PSA 81.4, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: OFTNYODMCRCBNN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 495.36, ALogP 5.06, HBA 3, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XCJCRDUPVLFMDD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.33, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): O=S(=O)(c1cccnc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SKHAYIWUJUGYQK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 482.32, ALogP 4.15, HBA 4, HBD 1, PSA 70.5, QED 0.65
Compound (SMILES): O=S(=O)(Cc1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HUHILCONUOLGIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 495.36, ALogP 4.9, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCO)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QUHQWKCNBXVSDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.37, ALogP 3.19, HBA 4, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): COCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: XNIYLIPFJPHQSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.39, ALogP 3.84, HBA 4, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): CS(=O)(=O)CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: DZEYAJQEOJEWJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.46, ALogP 3.24, HBA 5, HBD 1, PSA 91.75, QED 0.58
Compound (SMILES): CC(=O)NCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: ZOTCGJSUBOIQLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.42, ALogP 3.33, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): O=C(O)CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: UMRVVSZGGLUUSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.38, ALogP 3.67, HBA 4, HBD 2, PSA 94.91, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NWTYFLRUSJRXDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 495.36, ALogP 5.15, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: URCWPDLYZQJRSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 489.44, ALogP 5.39, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): COC(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: IWERIMGPXSLPHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 495.36, ALogP 5.41, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: KWHHRORFVRGNFG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.33, ALogP 3.14, HBA 3, HBD 1, PSA 74.68, QED 0.89