lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: CSQHTINQZNDANL-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 328.52, ALogP 3.07, HBA 3, HBD 3, PSA 58.2, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: CBRFYHIFCHDUDU-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 343.54, ALogP 3, HBA 3, HBD 4, PSA 70.23, QED 0.4
Compound (SMILES): CC(C)(C)NC(=S)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: VXMHHEQJZJBMRW-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.61, ALogP 3.17, HBA 3, HBD 4, PSA 53.16, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: JTOYXAPQCNRTSP-LBPRGKRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 302.44, ALogP 2.26, HBA 4, HBD 3, PSA 67.43, QED 0.48
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)OC1CCCCC1
InChIKey: FCXNEJOVTQTYLD-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.56, ALogP 3.96, HBA 4, HBD 3, PSA 67.43, QED 0.42
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)OCc1ccccc1
InChIKey: TYBDKDNZVXAQGQ-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse recombinant HDAC6 expressed in 293 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 378.54, ALogP 3.83, HBA 4, HBD 3, PSA 67.43, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: VUFJIPWRAIIGQA-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.51, ALogP 3.05, HBA 4, HBD 1, PSA 77.92, QED 0.75
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PMSJHLLBCDOJAE-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 381.43, ALogP 1.94, HBA 5, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NKCMINBLFYGDJZ-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.41, ALogP 2.52, HBA 4, HBD 1, PSA 87.57, QED 0.81
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: BXSPGECKGKAUCR-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 406.51, ALogP 1.87, HBA 6, HBD 2, PSA 102.84, QED 0.51
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YJBLORWBSQLNFW-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 408.44, ALogP 1.71, HBA 7, HBD 2, PSA 142.74, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NSDMBIOAMTZMED-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.49, ALogP 2.76, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: GYLCNFGXAVLQBI-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.48, ALogP 3.34, HBA 4, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCI)cc1
InChIKey: KJOVWWTWOVUHSB-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 532.4, ALogP 3.22, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: PUBARVPHTAEUJQ-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.48, ALogP 2.15, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2F)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: YVCXCHMORKNFGU-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 411.46, ALogP 1.95, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2F)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: SZTBUYMVXLGMJO-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2Br)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: DFWYBNIMFAUWSX-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 472.36, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2Br)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: UEVLLYXFWPWEDN-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 457.35, ALogP 3.15, HBA 5, HBD 1, PSA 96.8, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(F)nc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BUEVFADAMKTXGD-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 411.46, ALogP 1.95, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(F)nc2)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: JOIDQCSRISGBOH-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 396.44, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SFWRCXWXHAIKBP-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B 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 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.78, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): O=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: ZOCADHRNWNJARU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B 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 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 314.72, ALogP 3.84, HBA 4, HBD 0, PSA 56.51, QED 0.54
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 = 2940 nM (pChEMBL 5.53000020980835)
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 = 9700 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 = 6600 nM (pChEMBL 5.179999828338623)
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 = 23000 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 = 13700 nM (pChEMBL 4.860000133514404)
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 = 25800 nM (pChEMBL 4.590000152587891)
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 = 31200 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 = 4200 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 = 12300 nM (pChEMBL 4.909999847412109)
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 = 2100 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 = 1600 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 = 1100 nM (pChEMBL 5.960000038146973)
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 = 1200 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 = 600 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 = 2200 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-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 = 1000 nM (pChEMBL 6)
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; 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 = 2600 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 = 16900 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 = 86900 nM (pChEMBL 4.059999942779541)
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 = 33200 nM (pChEMBL 4.480000019073486)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in yeast AH109 by yeast two hybrid assay
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in yeast AH109 by yeast two hybrid assay
Measurement: EC50 = 24330 nM (pChEMBL 4.610000133514404)
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 (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 = 2650 nM (pChEMBL 5.579999923706055)
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: Agonist activity at human ERbeta expressed in yeast AH109 by yeast two hybrid assay
Measurement: EC50 = 6890 nM (pChEMBL 5.159999847412109)
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 = 1100 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 = 2000 nM (pChEMBL 5.699999809265137)
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 = 1800 nM (pChEMBL 5.75)
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 = 21200 nM (pChEMBL 4.670000076293945)
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 = 6100 nM (pChEMBL 5.210000038146973)
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 = 6000 nM (pChEMBL 5.21999979019165)
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 = 9100 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 = 200 nM (pChEMBL 6.699999809265137)
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 = 25300 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 = 7100 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 L100I mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
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 = 300 nM (pChEMBL 6.519999980926514)
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 = 48100 nM (pChEMBL 4.320000171661377)
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 = 1000 nM (pChEMBL 6)
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 = 3300 nM (pChEMBL 5.480000019073486)
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 = 3300 nM (pChEMBL 5.480000019073486)
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 = 900 nM (pChEMBL 6.050000190734863)
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 = 90 nM (pChEMBL 7.050000190734863)
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 = 400 nM (pChEMBL 6.400000095367432)
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 = 400 nM (pChEMBL 6.400000095367432)
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 = 700 nM (pChEMBL 6.159999847412109)
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 = 200 nM (pChEMBL 6.699999809265137)
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 L100I mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
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 = 1500 nM (pChEMBL 5.820000171661377)
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 = 50 nM (pChEMBL 7.300000190734863)
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 = 8000 nM (pChEMBL 5.099999904632568)
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 = 1300 nM (pChEMBL 5.889999866485596)
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 = 600 nM (pChEMBL 6.21999979019165)
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 = 600 nM (pChEMBL 6.21999979019165)
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 = 4000 nM (pChEMBL 5.400000095367432)
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; 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 = 100 nM (pChEMBL 7)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 1629 nM (pChEMBL 5.789999961853027)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 1132 nM (pChEMBL 5.949999809265137)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 1703 nM (pChEMBL 5.769999980926514)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki > 10000 nM (pChEMBL 5)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 313 nM (pChEMBL 6.5)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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 L100I mutant
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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 L100I mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
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 L100I 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 L100I mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
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 L100I mutant
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 307.34, ALogP 2.79, HBA 3, HBD 1, PSA 48.99, QED 0.92
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), 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 = 125.89 nM (pChEMBL 6.900000095367432)
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: 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 = 9772.37 nM (pChEMBL 5.010000228881836)
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 L100I mutant
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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 L100I mutant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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 V179D mutant
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
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 L100I mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
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 L100I 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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Compound was tested for inhibition of bovine Thrombin
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
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 L100I mutant
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
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 L100I mutant
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
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: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 6710 nM (pChEMBL 5.170000076293945)
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 L100I mutant
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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 L100I mutant
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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 K103N mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.34, ALogP 2.96, HBA 3, HBD 1, PSA 48.99, QED 0.94