lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SFWRCXWXHAIKBP-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 472.36, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: SAQZCMSCRMAPLW-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 457.35, ALogP 3.15, HBA 5, HBD 1, PSA 96.8, QED 0.61
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: JMGUSOLCNQVZCT-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 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 329.78, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: XHYQJTGLPJMMEB-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): c1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: XHYQJTGLPJMMEB-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Brc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: OGULMRQWNAMFPB-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Clc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: CTEXEGJEPMPRDM-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: GPXAWLDGWSBLKM-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): COc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: IBEGQZNIXSCPIN-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): COc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: IBEGQZNIXSCPIN-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1C
InChIKey: ZTWHVRXLTQENEO-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1C
InChIKey: ZTWHVRXLTQENEO-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1ncc(N2C[C@H]3CNC[C@H]32)cc1C#N
InChIKey: GFWJLYRXGZZZLE-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1ncc(N2C[C@@H]3CNC[C@@H]32)cc1C#N
InChIKey: GFWJLYRXGZZZLE-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Clc1ccc(N2C[C@H]3CNC[C@H]32)cn1
InChIKey: RZYCOPGGQSSESS-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Clc1ccc(N2C[C@@H]3CNC[C@@H]32)cn1
InChIKey: RZYCOPGGQSSESS-CBAPKCEASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl
InChIKey: GCTVZTULKNGORX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1Cl
InChIKey: GCTVZTULKNGORX-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1Cl
InChIKey: IWMPNPIMHCIYMC-RCOVLWMOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: HVFLBNZQPHSBRQ-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 189.26, ALogP 0.8, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): C#Cc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: CIYRARKCUJBDET-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 199.26, ALogP 0.47, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): C#Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: CIYRARKCUJBDET-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 199.26, ALogP 0.47, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): CN1CC(c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: LUFRGFLTIGIXEQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in yeast AH109 by yeast two hybrid assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 255.32, ALogP 2.87, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): CCN1CC(c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: VUKNMDADKKJFMU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in yeast AH109 by yeast two hybrid assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 269.34, ALogP 3.26, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CCCN1CC(c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: ANWMFPKWFILNBY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in yeast AH109 by yeast two hybrid assay
Measurement: EC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 283.37, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1ccc(C2Cc3ccc(O)cc3N(CC3CC3)C2)cc1
InChIKey: PBOCTFMUGOZFAM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in yeast AH109 assessed as inhibition of 17-beta-estradiol induced alpha-galactosidase activity
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 295.38, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.91
Compound (SMILES): Brc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: MUOPMDPHPADYMC-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.03, ALogP 2.01, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): N#Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: KQMSAFWRVJCRPS-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 279.14, ALogP 1.12, HBA 4, HBD 1, PSA 51.95, QED 0.78
Compound (SMILES): COc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: BWQKEWGYFNUHHX-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): NC(=O)c1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: DJIVREMQUWCGHZ-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 297.16, ALogP 0.35, HBA 4, HBD 2, PSA 71.25, QED 0.77
Compound (SMILES): c1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: UYZGGVMCTYTMRJ-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): c1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: UYZGGVMCTYTMRJ-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Brc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: IOXRDRBDZXKBTR-OIBJUYFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Brc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: IOXRDRBDZXKBTR-XCBNKYQSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Clc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: OYRMPONTNDKOTG-OIBJUYFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: KGHKOOLJKCBUSS-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): CN(C)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIKey: ARRLMRHYVRHARM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.26, ALogP 1.7, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: KGHKOOLJKCBUSS-KOLCDFICSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): COc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: RBXPHLOPXMOBNI-GZMMTYOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): COc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: RBXPHLOPXMOBNI-KCJUWKMLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1C
InChIKey: QEYUSQRGGVRBMY-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1cc(N2C[C@H]3CN[C@H]3C2)cnc1C
InChIKey: QEYUSQRGGVRBMY-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1ncc(N2C[C@@H]3CN[C@@H]3C2)cc1C#N
InChIKey: JFLNZJYBOCKVHC-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1ncc(N2C[C@H]3CN[C@H]3C2)cc1C#N
InChIKey: JFLNZJYBOCKVHC-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Clc1ccc(N2C[C@@H]3CN[C@@H]3C2)cn1
InChIKey: ZUQWAAYYWZDXPL-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Clc1ccc(N2C[C@H]3CN[C@H]3C2)cn1
InChIKey: ZUQWAAYYWZDXPL-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: IGIZQHWJMCRTGE-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: IGIZQHWJMCRTGE-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(N2CCCCC2)[nH]1
InChIKey: SOASNPRPIZLAMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.33, ALogP 2.63, HBA 3, HBD 1, PSA 48.99, QED 0.95
Compound (SMILES): Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: MBQYQLWSBRANKQ-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: MBQYQLWSBRANKQ-MUWHJKNJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: RQAAEWBMPVGVPB-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 189.26, ALogP 0.8, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Brc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: GVVFNYMGPONAFJ-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.03, ALogP 2.01, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: DCXLOOLLUTVXFT-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 288.58, ALogP 1.91, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): N#Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: WGGWAQPLGFLBAS-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 279.14, ALogP 1.12, HBA 4, HBD 1, PSA 51.95, QED 0.78
Compound (SMILES): COc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: AMUPXCHCIBKYSY-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: TWQROZICHMTHNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 399.52, ALogP 2.43, HBA 5, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: AEKRAVIJSVJVBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.96, ALogP 3.09, HBA 5, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: BFNRVMJMTPNWFK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4R
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.51, ALogP 3.45, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: QMIUZKMFRCDUKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.54, ALogP 2.44, HBA 6, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2ccccc2)CC1
InChIKey: XRXVZFVFIDKFOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.48, ALogP 3, HBA 5, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: RSLKAABRYSOXNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.92, ALogP 3.65, HBA 5, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AJQHTFDOWXUHQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 4.02, HBA 5, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cnc3ccccc3c2=O)CC1
InChIKey: QDTSODNKOSJEPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.5, ALogP 3.01, HBA 6, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: LNEVPGGCVOGZMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: AEVXOGLKVVRZCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SAFSSBPNJDIAIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 417.48, ALogP 4.2, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(N2CCOCC2)[nH]1
InChIKey: SKKVIBRHOFYYQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 307.3, ALogP 1.48, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(N2CCSCC2)[nH]1
InChIKey: FDKFHSDBIIBHOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.37, ALogP 2.19, HBA 4, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)Cc3ccccc32)CC1
InChIKey: VJMHUOSOEAGNQW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 379.5, ALogP 3.19, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCN(c2ccccc2)CC1
InChIKey: SEAGRPUHJMFFQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.48, ALogP 3.24, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: NKVMKOOELRVUPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.92, ALogP 3.9, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: CROXIASATJXZSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 417.48, ALogP 4.26, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2Cc3ccccc3C2=O)CC1
InChIKey: DVYJEJMZLCRJNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine receptor D2 isoform long expressed in HEK293 cells assessed as change in quinpirole-induced intracellular calcium response
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.5, ALogP 3.25, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CN1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1
InChIKey: OTKZQGQMOQEMIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 320.34, ALogP 1.39, HBA 4, HBD 1, PSA 52.23, QED 0.93
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N(C)C)[nH]c1=O
InChIKey: KFLZPAOGRMSGPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 279.29, ALogP 2.01, HBA 3, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): CCCN(C)c1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: FVEOEDXGPAIVKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.34, ALogP 2.79, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCOCC2)[nH]c1=O
InChIKey: UDOJHIAHSXZNTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.33, ALogP 1.78, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCSCC2)[nH]c1=O
InChIKey: GBHJDYYVUAWLLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.4, ALogP 2.5, HBA 4, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(c2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)CC1
InChIKey: WWRCDNYKZMOZEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.47, ALogP 3.28, HBA 5, HBD 1, PSA 61.46, QED 0.68
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCN(c3ccccn3)CC2)[nH]c1=O
InChIKey: ZSYYYYOMVLMTCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 397.43, ALogP 2.67, HBA 5, HBD 1, PSA 65.12, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QQBRBPSSMDPLLA-ROPOSLPCSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1513.81
Compound (SMILES): CCC(c1cc(=O)[nH]c(N(C)C)n1)c1c(F)cccc1F
InChIKey: BGKLIWYEOPOXND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 293.32, ALogP 2.66, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N(C)C)[nH]c1=O
InChIKey: AUVZNKJXGYXDKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 293.32, ALogP 2.57, HBA 3, HBD 1, PSA 48.99, QED 0.95
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11201
Assay: Inhibition of ST3Gal 1 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in COS1 cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CCC(c1nc(N(C)C)[nH]c(=O)c1C)c1c(F)cccc1F
InChIKey: AJRJTFQSUQGEMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 307.34, ALogP 2.96, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): CCc1c(C(C)c2c(F)cccc2F)nc(N(C)C)[nH]c1=O
InChIKey: CPXSCMDBZJDCCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 307.34, ALogP 2.83, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): CCN(C)c1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: HDOCGJCVEXCJAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.34, ALogP 2.96, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N(C)C(C)C)[nH]c1=O
InChIKey: VQJKUVSKZOTZTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 321.37, ALogP 3.35, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): CCCN(C)c1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: OBLNEWAKNNXMEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 321.37, ALogP 3.35, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCCCC2)[nH]c1=O
InChIKey: SZJUURXLLYTLKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.38, ALogP 3.5, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCOCC2)[nH]c1=O
InChIKey: CQFHTAOWHQBLSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.35, ALogP 2.34, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCSCC2)[nH]c1=O
InChIKey: ZUVVXYGGMSOHJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.42, ALogP 3.06, HBA 4, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): CCCNc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: LNUDMAONMFIZPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 307.34, ALogP 3.33, HBA 3, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CJBITXMCHBQEBZ-PGXNEIGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 965.16, ALogP 2.79, HBA 10, HBD 8, PSA 249.52, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCN
InChIKey: VIPTXSCSZKOVSA-BGERDNNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 285.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.52, ALogP 0.91, HBA 5, HBD 4, PSA 121.68, QED 0.56
Compound (SMILES): O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.O=S(=O)(O)O
InChIKey: OBPAVQCOFPPHAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-552122 from human recombinant CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 453.76, ALogP 4.32, HBA 5, HBD 1, PSA 57.17, QED 0.75
Compound (SMILES): CNCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C
InChIKey: LAHUDBCXWRATGM-HRFSGMKKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 517.09, ALogP 4.35, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: FRHBHVROLQSPMW-BTYSJIOQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 527.15, ALogP 4.94, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): CNCCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: XHASNPJPTJYEPD-DFHRPNOPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 513.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1
InChIKey: SSCJBDJJWLFQLZ-ZBLYBZFDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 499.1, ALogP 4.34, HBA 4, HBD 2, PSA 78.67, QED 0.54
Compound (SMILES): C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: XAGMUUZPGZWTRP-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.3, ALogP 1.74, HBA 5, HBD 2, PSA 94.55, QED 0.88
Compound (SMILES): CC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
InChIKey: MYHOUKHXSVKHBA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.51, ALogP 5.4, HBA 5, HBD 5, PSA 93.2, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: GOBNGGDCRDDODL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 = 24160 nM (pChEMBL 4.619999885559082)
Descriptors: MW 363.42, ALogP 2.61, HBA 7, HBD 4, PSA 125.54, QED 0.56
Compound (SMILES): COc1ccccc1Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: XWZHIFXGDVIKDU-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  3410 nM (pChEMBL 5.4670000076293945)
Descriptors: MW 345.38, ALogP 3.54, HBA 5, HBD 3, PSA 95.86, QED 0.63
Compound (SMILES): C#Cc1ccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: XENOVTACOQTPTE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 402.32, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: UVSFXLJLPPIILC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 478.42, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): C#Cc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: ZXMMZWMGSDPKNA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.32, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1
InChIKey: IDICUFRCUIOPKM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 478.42, ALogP 4.95, HBA 3, HBD 1, PSA 35.58, QED 0.53