lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Clc1ccc(N2CC3CC(C2)N3)cn1
InChIKey: FEXJEKNXTSHUSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha4beta2 nAChR in Sprague-Dawley rat striatal slices assessed as increase in [3H]-Dopamine release after 5 mins by microbeta counting
Measurement: EC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCCCC1)N(C)C
InChIKey: BVDJUTIKRAZUNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(C)(C)C1)N(C)C.O=C(O)C(=O)O
InChIKey: VYGPQSZOFDXLES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 228.34, ALogP 1.8, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-HNCPQSOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)n1cccc1)N(C)C.O=C(O)C(=O)O
InChIKey: QAQXYJBFWBNCFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 210.28, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCCCC1)N(C)C
InChIKey: BVDJUTIKRAZUNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-HNCPQSOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)n1cccc1)N(C)C.O=C(O)C(=O)O
InChIKey: QAQXYJBFWBNCFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: O70174
Assay: Agonist activity at mouse neuronal acetylcholine receptor subunit alpha4beta2 expressed in HEK293T cells by FMP assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)n1cccc1)N(C)C.O=C(O)C(=O)O
InChIKey: QAQXYJBFWBNCFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 210.28, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha-4-beta-2 nAChR expressed in Xenopus oocytes by two-electrode voltage clamp technique
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha-4-beta-2 nAChR expressed in Xenopus oocytes by two-electrode voltage clamp technique
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.431 nM (pChEMBL 9.369999885559082)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.212 nM (pChEMBL 9.670000076293945)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-YNDBEVAQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIKey: JUBWCORHVMSKOI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3ccsc3C2=O)CC1
InChIKey: MTQIRCMUICTQJX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(NCCN(C)C)cc(C)nc34)c2Cl)cc1.Cl
InChIKey: NOTBVWWRYIDISY-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 677.63, ALogP 5.55, HBA 7, HBD 3, PSA 115.9, QED 0.16
Compound (SMILES): Br.CC(=N)Nc1ccc(CC(=O)N2CCOCC2)cc1
InChIKey: WWGUROGIPSUDIP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.32, ALogP 1.5, HBA 3, HBD 2, PSA 65.42, QED 0.64
Compound (SMILES): Br.CSc1ccc(C2CN3CCCC3c3c(C)cccc32)cc1
InChIKey: RJMQLKMNVWCWPA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 309.48, ALogP 5, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Br.CCSc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: KRMZMRRUSDTZMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 309.48, ALogP 5.08, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cn1.Cl
InChIKey: SNLUTTCKFWIZSY-KMZJGFRYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 635.55, ALogP 5.64, HBA 7, HBD 2, PSA 116.76, QED 0.22
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)cccc3nc2-1.Cl
InChIKey: LYLOFHMTQZERLJ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 420.43, ALogP 0.98, HBA 8, HBD 3, PSA 136.54, QED 0.42
Compound (SMILES): Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)c6ccc(N(CCCl)CCCl)cc6)ccc5[nH]4)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: RGZJNUTXKQTXHX-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 855.79, ALogP 5.53, HBA 10, HBD 8, PSA 229.19, QED 0.03
Compound (SMILES): Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5o4)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: FNUGDNWPUGLXSS-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 737.65, ALogP 4.55, HBA 10, HBD 6, PSA 197.44, QED 0.05
Compound (SMILES): Br.Br.N=C(Nc1cccc(CN)c1)c1cccs1
InChIKey: WVMFCKRNKKVVMF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 231.32, ALogP 2.64, HBA 3, HBD 3, PSA 61.9, QED 0.56
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)c4c(cc3nc2-1)OCO4.Cl
InChIKey: LGULSCBEVPJHFZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.43, ALogP 0.71, HBA 10, HBD 3, PSA 155, QED 0.37
Compound (SMILES): Br.CC(=N)Nc1ccccc1
InChIKey: XKUVRYFGHVXSML-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 134.18, ALogP 2.1, HBA 1, HBD 2, PSA 35.88, QED 0.45
Compound (SMILES): CC(=O)c1cccc(-c2cccc(NC3=NCCN3)c2C)c1.Cl
InChIKey: AZQGIDYWQSGYHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 293.37, ALogP 3.24, HBA 4, HBD 2, PSA 53.49, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3sccc3C2=O)CC1.Cl
InChIKey: WBOOILBWEFGGBO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 370.52, ALogP 3.71, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cl.O=C(CCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1
InChIKey: XCQYMLNLHMTUBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 366.44, ALogP 4.36, HBA 4, HBD 0, PSA 36.69, QED 0.61
Compound (SMILES): COc1ccc2c(CCCN3CCC[C@@H](C)C3)cccc2c1.Cl
InChIKey: KFIZQAALWFUBHA-PKLMIRHRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 297.44, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C#CCN(C)C(C)CCCCC.Cl
InChIKey: NBFVGBUUUASREI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 167.3, ALogP 2.52, HBA 1, HBD 0, PSA 3.24, QED 0.43
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1.Cl
InChIKey: ILIQSFKSKTYXNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 321.42, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1
InChIKey: QEWVKGGLZQAOKJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1.Cl
InChIKey: WQVLHUWMFWEKIE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): Cl.NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: MULQSHRYOISWOL-QPNGRYJLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.62, ALogP 4.32, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): Cl.Cl.c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: AXGNXERCLURVJF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl
InChIKey: CWTRJJUFCOUGEU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): C#CCN(C)CCCC.Cl
InChIKey: WEYNGLFGYAZCEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 125.22, ALogP 1.35, HBA 1, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): CCC1N=C(N)CC1C.Cl
InChIKey: PKDLZQNLQBDYIE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CC1CC(N)=NC1Cc1ccccc1.Cl
InChIKey: YDQNQNCDCZDMEA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 188.27, ALogP 1.99, HBA 2, HBD 1, PSA 38.38, QED 0.76
Compound (SMILES): CNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCN)n1.Cl
InChIKey: XLFLYYNHXNLWKY-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.71, ALogP 3.19, HBA 9, HBD 6, PSA 124.84, QED 0.14
Compound (SMILES): C#Cc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl
InChIKey: HAIQEWDDRIMLOJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 325.38, ALogP 3.41, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Br.O=C1c2ccccc2CCC1C1CCN(CCc2ccccc2)CC1
InChIKey: POVSXOPARBPXEG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 333.48, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cl.Cl.c1ccc2c(NCC3CCCO3)nc(-n3ccnc3)nc2c1
InChIKey: QPUZACKWASAKFC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.35, ALogP 2.41, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCCCC1(C)C.Cl
InChIKey: MMYSYTRCMRXDST-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 329.53, ALogP 5.55, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Cc1ccccc1C(=COCCN1CCC=C(C(=O)O)C1)c1ccccc1C.Cl
InChIKey: JDWDGRMUSAMMPP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 377.48, ALogP 4.43, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): Cc1csc(/C(=N/OCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2C)c1.Cl
InChIKey: FRDUTDWPJLQIHA-NJOCAERVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.52, ALogP 3.93, HBA 5, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): Cl.Cl.Clc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1
InChIKey: OJDHBMDYEISNNH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 335.8, ALogP 4.08, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): COc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl
InChIKey: LTBKMYIFGJWBPM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.38, ALogP 3.44, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)C[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccccc12.Cl
InChIKey: DKTZNYGMUSJZJP-KEXUGZGBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 572.75, ALogP 6.47, HBA 3, HBD 3, PSA 77.23, QED 0.18
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCc2ccccc2)C1.Cl
InChIKey: BIPJEVLVWPZDEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 349.47, ALogP 4.2, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cl.Cl.c1coc(CNc2nc(-n3ccnc3)nc3ccccc23)c1
InChIKey: GWITWKSAZRAPCF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.31, ALogP 3.02, HBA 6, HBD 1, PSA 68.77, QED 0.63
Compound (SMILES): Cl.c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: JTBRSKJQNNJHPH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 297.36, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCC(C)CC1.Cl
InChIKey: PFKYXLHAXYCXQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cl.NC1=NC(Cc2ccccc2)C(C(F)(F)F)C1
InChIKey: WHXRIXUDOSLVSA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 242.24, ALogP 2.54, HBA 2, HBD 1, PSA 38.38, QED 0.85
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: ZNLAWLNJGPEXGR-VEIFNGETSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 366.46, ALogP 3.64, HBA 4, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1
InChIKey: UABBYQLNJKEERR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 346.35, ALogP 3.34, HBA 7, HBD 1, PSA 98.77, QED 0.44
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCO/C=C(/c2ccccc2)c2ccccc2Cl)C1
InChIKey: UZAHFHRMZXYWKD-WSSRNOTBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.89, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCO/N=C(\c2cccc(F)c2)c2ccccc2F)C1
InChIKey: NIDGEFIWCXNTQM-OSSMQZKGSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 388.41, ALogP 3.53, HBA 4, HBD 1, PSA 62.13, QED 0.45
Compound (SMILES): C#CCN(C)C(C)CCCC.Cl
InChIKey: CBROVNABGLSZRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B of rat liver mitochondrial membranes
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 153.27, ALogP 2.13, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: AMYPLSNPPNOSMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.48, ALogP 1, HBA 7, HBD 2, PSA 117.77, QED 0.8
Compound (SMILES): CCCC1N=C(N)CC1C.Cl
InChIKey: KRAZUYRRUWMBKX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3C)c2n1.Cl
InChIKey: SVOXNKJRAZGOFG-UGAWPWHASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 576.7, ALogP 5.66, HBA 5, HBD 1, PSA 91.84, QED 0.26
Compound (SMILES): Cl.NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1
InChIKey: DSCCZOYFHXTABA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.54, ALogP 1.91, HBA 7, HBD 2, PSA 119.22, QED 0.6
Compound (SMILES): Cl.Cl.c1cncc(-c2nc(NCC3CC3)c3ccccc3n2)c1
InChIKey: AYMLQCWWHUHUKN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 276.34, ALogP 3.51, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cl.O=C(c1cccnc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: WTCSMULVXNTHBU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.47, ALogP 3.2, HBA 3, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)cc(OC)c1OC.Cl
InChIKey: HRVUERGSCBCZMW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 385.42, ALogP 1.71, HBA 6, HBD 0, PSA 81.2, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3cccc(F)c3)c2cc1OC.Cl
InChIKey: RDTDGGZVPYUBOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CN(CC(=O)N1CCN(C(C#N)c2cccnc2)CC1)c1ccccc1.Cl
InChIKey: WQOICAIMOAVYBX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.44, ALogP 1.93, HBA 5, HBD 0, PSA 63.47, QED 0.83
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(Br)cc(OC(F)(F)F)c2Br)c1.Cl
InChIKey: CZBGXTFWKSLVIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 495.14, ALogP 6.16, HBA 2, HBD 2, PSA 48.35, QED 0.4
Compound (SMILES): CCc1cccc(NC(=N)Nc2ccccc2CC)c1.Cl
InChIKey: MIDRBERQSDURQI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 267.38, ALogP 4.27, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCCCCC3)s2)CC1.Cl
InChIKey: QKMBXLGRZYMBBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.64, ALogP 4.87, HBA 5, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NS(C)(=O)=O)cc4)c3Cl)cccn2c1Br.Cl
InChIKey: NBVQWYXOIDXRST-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 695.42, ALogP 5.45, HBA 7, HBD 2, PSA 122.11, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC.Cl
InChIKey: HNJNNCPPISFBGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc(Br)c2)c1.Cl
InChIKey: BBBHDDGPVHCQKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.25, ALogP 4.49, HBA 1, HBD 2, PSA 39.12, QED 0.64