lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIKey: JZPONCMNBSEYQW-CQTOTRCISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human ERbeta ligand binding domain
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 556.63, ALogP 7.94, HBA 3, HBD 0, PSA 53.33, QED 0.24
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C4=CCCO[C@@H]4C3)CCC[C@]12C
InChIKey: LFHQKMQIKUQKFP-LEFHVFSQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcription by reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.68, ALogP 6.5, HBA 3, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: XHYQJTGLPJMMEB-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
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-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Brc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: OGULMRQWNAMFPB-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
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-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: GPXAWLDGWSBLKM-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3388.44 nM (pChEMBL 5.46999979019165)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
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-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1Cl
InChIKey: IWMPNPIMHCIYMC-RCOVLWMOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 13489.63 nM (pChEMBL 4.869999885559082)
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: Displacement of [3H]17beta-estradiol from recombinant human ERbeta
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: Displacement of [3H]17beta-estradiol from recombinant human ERbeta
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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: Displacement of [3H]17beta-estradiol from recombinant human ERbeta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 295.38, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.91
Compound (SMILES): CS(=O)(=O)N1CC(c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: XGPNHJVXUUCNCC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.38, ALogP 2.2, HBA 4, HBD 2, PSA 77.84, QED 0.89
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCF)CC2)n1
InChIKey: PLZOWXHKTJJSQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 490.01, ALogP 4.29, HBA 8, HBD 2, PSA 86.28, QED 0.51
Compound (SMILES): Brc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: MUOPMDPHPADYMC-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 333.03, ALogP 2.01, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Oc1ccc(C2CNc3cc(O)ccc3C2)cc1
InChIKey: GKAXYWNIEDJCER-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 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 241.29, ALogP 2.85, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): N#Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: KQMSAFWRVJCRPS-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 279.14, ALogP 1.12, HBA 4, HBD 1, PSA 51.95, QED 0.78
Compound (SMILES): Oc1ccc(-c2cnc3cc(O)ccc3c2)cc1
InChIKey: TYKCQEMDVRHEIA-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 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): COc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: BWQKEWGYFNUHHX-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 297.16, ALogP 0.35, HBA 4, HBD 2, PSA 71.25, QED 0.77
Compound (SMILES): N=C(NO)c1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: RIPLAPGIYNVIIX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 233.28, ALogP -0.21, HBA 5, HBD 4, PSA 84.27, QED 0.32
Compound (SMILES): N#Cc1cc(N2C[C@H]3CNC[C@H]32)c[n+]([O-])c1
InChIKey: ZVTWMHNQXBKMAB-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 216.24, ALogP -0.4, HBA 4, HBD 1, PSA 66, QED 0.51
Compound (SMILES): c1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: UYZGGVMCTYTMRJ-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
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 K103N mutant
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
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 K103N mutant
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): COc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: AMUPXCHCIBKYSY-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
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(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 = 66 nM (pChEMBL 7.179999828338623)
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(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 = 287 nM (pChEMBL 6.539999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat brain cerebral cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 100 nM (pChEMBL 7)
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(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 = 187 nM (pChEMBL 6.730000019073486)
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(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 = 527 nM (pChEMBL 6.28000020980835)
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(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 = 1780 nM (pChEMBL 5.75)
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(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 = 102 nM (pChEMBL 6.989999771118164)
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(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 = 306 nM (pChEMBL 6.510000228881836)
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(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 = 80 nM (pChEMBL 7.099999904632568)
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(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 = 1204 nM (pChEMBL 5.920000076293945)
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(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 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 417.48, ALogP 4.2, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): O=C(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: FJVYPXVLXQXDHM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 247.14, ALogP -0.43, HBA 4, HBD 4, PSA 127.95, QED 0.53
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 K103N mutant
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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 K103N mutant
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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(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 = 35.8 nM (pChEMBL 7.449999809265137)
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(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 = 660 nM (pChEMBL 6.179999828338623)
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(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 = 14 nM (pChEMBL 7.849999904632568)
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(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 = 30 nM (pChEMBL 7.519999980926514)
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 K103N mutant
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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 K103N mutant
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
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 K103N mutant
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.34, ALogP 2.79, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): CC(Cl)(Cl)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1cccnc1
InChIKey: VWXQCJYCNKGDEL-HNNXBMFYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 425.71, ALogP 3.52, HBA 4, HBD 3, PSA 102.2, QED 0.22
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1cccnc1Cl
InChIKey: CYJNNAUMOWSXGY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 460.15, ALogP 4.18, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): COc1ncccc1N/C(=N\C#N)NC(NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl
InChIKey: PCYQNSRPJFTODK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.73, ALogP 3.53, HBA 5, HBD 3, PSA 111.43, QED 0.2
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 K103N mutant
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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 K103N mutant
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.4, ALogP 2.5, HBA 4, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCN(C)CC2)[nH]c1=O
InChIKey: ODHKZVYEHOOCBF-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.37, ALogP 1.7, HBA 4, HBD 1, PSA 52.23, 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 K103N mutant
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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 K103N mutant
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Compound was tested for inhibition of bovine beta trypsin
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 1513.81
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](CCCNC(=N)N)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: AMVNDXBEYOQKDS-OYBBFLSJSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1541.83
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](CCCCCN)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: DJUSGQCGAZFBSF-QNYSCSOTSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin
Measurement: Ki = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 1527.84
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 K103N mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
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 K103N mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.32, ALogP 2.57, HBA 3, HBD 1, PSA 48.99, QED 0.95
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](Cc1ccc3ccccc3c1)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: OZYNGZRNLAJGGF-WYBOVAMQSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1563.87
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: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
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](Cc1ccc(-c3ccccc3)cc1)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: YNDCFKVHDGDXRC-DXKTZEAXSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 1589.91
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: Activation of human farnesoid X receptor; range is 10-30
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
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](Cc1c(F)c(F)c(F)c(F)c1F)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: IFHUORDJRMPYJJ-IWFCEHJSSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1603.76
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 K103N mutant
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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 K103N mutant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
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 wild type HIV1 3B reverse transcriptase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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 wild type HIV1 3B reverse transcriptase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.37, ALogP 3.35, HBA 3, HBD 1, PSA 48.99, QED 0.94
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](CCCCNC(=N)N)C(=O)N2
InChIKey: RFKFMMPMRXVZGS-QNYSCSOTSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin
Measurement: Ki = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1527.84
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 wild type HIV1 3B reverse transcriptase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.37, ALogP 3.35, HBA 3, HBD 1, PSA 48.99, QED 0.92