lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCN(c2ccccc2)c2ccccc2)C1
InChIKey: BRMVPXSGKYLHMP-GMUIIQOCSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 338.45, ALogP 4.01, HBA 3, HBD 1, PSA 43.78, QED 0.83
Compound (SMILES): CCCCN1CCC2=C(Cc3ccccc32)C1.Cl
InChIKey: QTUNBENOPMXKBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 227.35, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1.Cl
InChIKey: RMXZRJYGJMSDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for its binding affinity against human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): Cl.c1ccc2c(c1)CC[C@H]1CN(C3CCCCC3)CC[C@@H]21
InChIKey: OMKVIYQEERUQMP-ZKKBRJJYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.43, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cl.N=C(Nc1ccc(CN)cc1)c1cccs1
InChIKey: DSWSDMUFGVGCKJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 231.32, ALogP 2.64, HBA 3, HBD 3, PSA 61.9, QED 0.56
Compound (SMILES): CC(C)c1ccc2c(c1)CCC1[C@](C)(CNCc3ccccc3C(=O)O)CCC[C@]21C.Cl
InChIKey: UGVWMAKUVVTWKY-XGUQNKHNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.61, ALogP 6.31, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): Cl.Cn1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1C(=N)N
InChIKey: GWLPNUXEEGOECJ-URBRKQAFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 458.56, ALogP 0.71, HBA 6, HBD 5, PSA 153.54, QED 0.2
Compound (SMILES): Cl.c1ccc2c(c1)CC[C@H]1CN(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)CC[C@@H]21
InChIKey: WDHCWUQACFJIRF-VGTHJSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 321.51, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCN1CC[C@H]2c3ccccc3CC[C@H]2C1.Cl
InChIKey: NGXFFHFTHJBDES-KPVRICSOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 243.39, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCCN1CCC2c3ccccc3CCCC2C1.Cl
InChIKey: HOWXASOIVORILS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](-)-sulpiride binding to rat striatum dopamine receptor D2
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 257.42, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC(N)CCCNC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CCC12.Cl.Cl
InChIKey: WSOZTRWCGJDHBW-IGYMXVFWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.63, ALogP 5.54, HBA 2, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): CC1CCN(C[C@H](C)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: JXQKQWKGLZXFQL-ZOWNYOTGSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1CCN([C@H](C)CCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: YUEIKILWTJEYSX-PFEQFJNWSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 281.83, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(=O)C(N)Cc1c[nH]cn1.Cl.Cl
InChIKey: KEPBVLGVWNFSJG-UHFFFAOYSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06988
Assay: Inhibition of Escherichia coli histidinol dehydrogenase preincubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 153.18, ALogP -0.13, HBA 3, HBD 2, PSA 71.77, QED 0.63
Compound (SMILES): CC1CCN(C[C@@H](C)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: JXQKQWKGLZXFQL-BTQNPOSSSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cl.Cl.Nc1cccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)c1
InChIKey: XUXHVVRHINMQBX-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 244.3, ALogP 0.67, HBA 4, HBD 3, PSA 97.79, QED 0.67
Compound (SMILES): Cl.N=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: ADQPXRMTYWTANH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 302.37, ALogP 1.91, HBA 4, HBD 2, PSA 73.62, QED 0.49
Compound (SMILES): CC1CCN([C@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: XYJBGOPXYQIQSY-BTQNPOSSSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1cccc2c1C(O)=C1C(=O)C3C(O)=C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2(C)O.Cl
InChIKey: RMBXPDBRHGKDGQ-IQTYAKOPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 559.62, ALogP -0.99, HBA 11, HBD 8, PSA 199.89, QED 0.14
Compound (SMILES): CC1CCN(C[C@@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: AAVHACDKTJXPCF-PFEQFJNWSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 281.83, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC1CCN(CC[C@@H](C)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: WIFKTSLTPHUUQE-PFEQFJNWSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 281.83, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cl.N=C(Nc1cccc(CN)c1)c1cccs1
InChIKey: KTSFIQLTEMMLGQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 231.32, ALogP 2.64, HBA 3, HBD 3, PSA 61.9, QED 0.56
Compound (SMILES): CC1CCN(CC[C@H](C)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: WIFKTSLTPHUUQE-UQKRIMTDSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 281.83, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(CCCNCc2cccc(NC(=N)c3cccs3)c2)cc(C(C)(C)C)c1O.Cl
InChIKey: XUZYZOSCUWIAAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 477.72, ALogP 7.21, HBA 4, HBD 4, PSA 68.14, QED 0.16
Compound (SMILES): CC1CCN(CCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: QYSHEPYQEOVTPR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 253.77, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cl.N=C(N)N1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
InChIKey: ZVEMCLVJBZMUQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.37, ALogP 0.18, HBA 5, HBD 3, PSA 112.17, QED 0.31
Compound (SMILES): CC(=N)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.Cl
InChIKey: TYQNHSHAEJJVPU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 316.4, ALogP 2.3, HBA 4, HBD 2, PSA 73.62, QED 0.51
Compound (SMILES): CC1CCN([C@@H](C)CCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: YUEIKILWTJEYSX-UQKRIMTDSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 281.83, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC1CCN([C@@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: XYJBGOPXYQIQSY-ZOWNYOTGSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(=N)N1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.Cl
InChIKey: NEMLQKABXDFLMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 330.38, ALogP 1.29, HBA 5, HBD 2, PSA 86.15, QED 0.38
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@H]2CCC[C@H]3CC[C@@H](C(=O)N[C@H]4CCCN(C(=N)N)C4O)N3C2=O)C1.Cl
InChIKey: RITRGMCNUPSEBT-DCZAXYNPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro ability to inhibit the activity of Trypsin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 561.71, ALogP 0.27, HBA 7, HBD 6, PSA 180.95, QED 0.22
Compound (SMILES): Cl.N=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
InChIKey: HNGJSFKUFXCMRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 316.36, ALogP 0.9, HBA 5, HBD 2, PSA 86.15, QED 0.36
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CCN(CCc1ccccc1)CC2
InChIKey: ZAHJINUKLBKNCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 333.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): C=CCN1CCC2(CC1)OC=C(c1ccccc1)C2=O.Cl
InChIKey: LVJZZOZFAFOKHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 269.34, ALogP 2.65, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)CCC1(c2ccccc2)OC=C(c2ccccc2)C1=O.Cl
InChIKey: QIYQATVRQUSBDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 307.39, ALogP 3.47, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccc(C2=COC3(CCN(CCc4ccccc4)CC3)C2=O)cc1.Cl
InChIKey: WEBZHFPGVMNLBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.46, ALogP 3.71, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cl.O=C1C(c2ccc(F)cc2)=COC12CCN(CCc1ccccc1)CC2
InChIKey: VZASWTABWAXFHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.42, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cl.O=C1C(c2ccc(F)cc2)=COC12CCN(Cc1ccc(F)cc1)CC2
InChIKey: WECHAQNOEMWWGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 355.38, ALogP 3.94, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cl.O=C1C(c2ccc(F)cc2)=COC12CCN(Cc1ccccc1)CC2
InChIKey: JKPPJLZZKOQGOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.39, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CN(C)CC1(C)OC=C(c2ccccc2)C1=O.Cl
InChIKey: WVGOBUHONVPXKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.29, ALogP 1.95, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccc(F)cc1)CC2
InChIKey: ALGILKHWAVGXPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 337.39, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CCN(Cc1ccccc1)CC2
InChIKey: HPNJRVPMZMDDMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): Cl.O=C1C(c2ccc(F)cc2)=COC12CCN(CC1CCCCC1)CC2
InChIKey: OMEMQKHDHUJBTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 343.44, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: RPWCLFUNNRFLDQ-FSRHSHDFSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 352.43, ALogP 3.25, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccccc1)C2
InChIKey: QCPBKROQAZSBFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.38, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCCNC2
InChIKey: ZSTPEHDZVNEXKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 1.75, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CN1CCC2CC1
InChIKey: WCTWJFKPDGBLPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.09, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CCNCC2
InChIKey: GOZOXATYUNCLQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 1.75, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cl.O=C1C(c2ccc3ccccc3c2)=COC12CCN(CCc1ccccc1)CC2
InChIKey: SQLFLWKVIMIBPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 383.49, ALogP 4.86, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1cc(CN2CCC3(CC2)OC=C(c2ccccc2)C3=O)on1.Cl
InChIKey: KPDDUBUXGKEKOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 2.96, HBA 5, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): Cl.O=C1C(c2ccc(F)cc2)COC12CCN(Cc1ccccc1)CC2
InChIKey: UDLWYCIZXBWYCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 339.41, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCN(CC)CCCC1(C)OC=C(c2ccccc2)C1=O.Cl
InChIKey: QVDIWIVCIHYJNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.4, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CN1CCC2(CC1)OC=C(c1ccccc1)C2=O.Cl
InChIKey: ZHYZJDDWXMLOOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.09, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1ccc(F)cc1
InChIKey: DGEPPQJHCOOMRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.45, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1cccs1
InChIKey: KLAPPZWINHUPJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 353.49, ALogP 4.16, HBA 4, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Cl.O=C1C=C(c2ccc(F)cc2)OC12CCN(CCc1ccccc1)CC2
InChIKey: UISNBCCJQHSWGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 351.42, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CN1CCC2(CC1)CC(=O)C(c1ccc(F)cc1)=CO2.Cl
InChIKey: XUAIHOHRXUJTGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 275.32, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccncc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: LJGHWLLPTVFWPY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of bovine adrenal gland Phosphodiesterase 2 (PDE2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccnc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: SROPHGWODOJATN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of bovine adrenal gland Phosphodiesterase 2 (PDE2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: RIZMQYKRNDNKEZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): CC[C@@]12CCN(CC3CCCO3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: ITEZJNFDIYKIEZ-WFGUCNKWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 303.4, ALogP 2.69, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccccc1)CC2
InChIKey: BZWPZJFKODGSDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 319.4, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIKey: HDRXZJPWHTXQRI-BHDTVMLSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CCCN(Cc1ccccc1)C2
InChIKey: DMGNSPNCZRBTJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): Cl.NS(=O)(=O)OCCOc1ccc(-n2ccnc2)cc1
InChIKey: TVOPQAQEJNGAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 283.31, ALogP 0.47, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(CC1CCCCC1)CC2
InChIKey: PCMFJCNVCHBGIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 325.45, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: GXCXFFVKHNZFCN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of bovine adrenal gland Phosphodiesterase 2 (PDE2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(CCc1ccccc1)CC2
InChIKey: ONDGGANBJXBEDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Cl.N=C(N)N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N32)C1O
InChIKey: OZFMEGAIVHVQCS-WZDXEHGESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro ability to inhibit the activity of Plasmin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.63, ALogP -0.19, HBA 6, HBD 5, PSA 168.92, QED 0.26
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CCCNC2
InChIKey: CYLRBKXKMWXVDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 1.75, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1ccc(C2=COC3(CCN(CCc4ccccc4)CC3)CC2=O)cc1.Cl
InChIKey: RMTHJTWIXKWLCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 377.48, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1.Cl
InChIKey: ZMPYWGLWKIVMGP-VEIFNGETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the inhibition of Opioid receptor delta 1 binding to guinea pig brain membranes, using 0.2 nM [3H]naltrindole as radioligand
Measurement: Ki = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CC[C@@]12CCN(CC3CCC3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: ZAKFIBLPEKDZCZ-APTPAJQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 287.4, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCCS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: BPLCUMGTKWCTIH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 281.38, ALogP 1.28, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): CCN(CC)CCCC1(C)CC(=O)C(c2ccccc2)=CO1.Cl
InChIKey: DAYKDUFHNDBLNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1ccccc1F
InChIKey: GLAZAVQHEFZZBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 365.45, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): C[S+]([O-])c1ccccc1NCC1=NCCN1.Cl
InChIKey: CLJWUQUYJYUFLN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 237.33, ALogP 0.84, HBA 4, HBD 2, PSA 59.48, QED 0.76
Compound (SMILES): CC(C)Sc1ccccc1NCC1=NCCN1.Cl
InChIKey: QBOMVICVWJRPCM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 249.38, ALogP 2.6, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CN1C2CCC1CC1(CC(=O)C(c3ccccc3)=CO1)C2.Cl
InChIKey: PUAAUUKKSZGHLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.01, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cl.O=C1C=C(c2ccco2)OC2(CCN(CCc3ccccc3)CC2)C1
InChIKey: UQJSIROSFCJYDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 337.42, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): CC[C@@]12CCN(Cc3ccoc3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: WGMGPBOHKAHDQQ-APTPAJQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 299.37, ALogP 3.3, HBA 4, HBD 1, PSA 45.84, QED 0.94
Compound (SMILES): CC[C@@]12CCN(Cc3ccco3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: VGVBJCSTEDKSLO-APTPAJQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity for mouse opioid receptor mu
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 299.37, ALogP 3.3, HBA 4, HBD 1, PSA 45.84, QED 0.94
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl
InChIKey: YOORVSGDAHWVMC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 263.45 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(C)CC1(C)CC(=O)C(c2ccccc2)=CO1.Cl
InChIKey: YUWJJDSEUDGSLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COc1ccc(C2=CC(=O)C3(CCN(CCc4ccccc4)CC3)O2)cc1.Cl
InChIKey: VBCVMCUYKXGITI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]spiperone
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 363.46, ALogP 3.71, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Br)C(c2ccccc2)C1
InChIKey: ULCUKWFJRCZPOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was evaluated for the binding affinity towards dopamine receptor D2 at high affinity state.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 348.24, ALogP 3.48, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Cl.O=C1CC2(CN3CCC2CC3)OC=C1c1ccccc1
InChIKey: BUPUVZSTACAENO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.48, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cl.O=C1CC2(CCN(Cc3ccccc3)CC2)OC=C1c1ccccc1
InChIKey: UISURUQYVPVTQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 333.43, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: SLYPQAGXLIHTFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was evaluated for the binding affinity towards dopamine receptor D2 at high affinity state.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 269.34, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Cl.N/C(=N/N=C/c1c[nH]c2ccc(O)cc12)NCCc1ccc(Cl)c(Cl)c1
InChIKey: GDIQRDPIWJXBGC-CTVFHSNGSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonistic activity against 5-hydroxytryptamine 1D receptor in calf caudate using [3H]-GTI
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 390.27, ALogP 3.66, HBA 3, HBD 4, PSA 98.79, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc([C@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: XTCKZGSPFWEDGY-FTBISJDPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the inhibition of Opioid receptor delta 1 binding to guinea pig brain membranes, using 0.2 nM [3H]naltrindole as radioligand
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 448.39, ALogP 4.79, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): Br.Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: RMIJGBMRNYUZRG-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Cl.N=C(N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: IBTINXCRGKXMND-OCSIRBNJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonistic activity against 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 217.23, ALogP 0.69, HBA 3, HBD 5, PSA 110.28, QED 0.29
Compound (SMILES): Br.CCN1C(=O)CC2(CCN(C)CC2)C1=O
InChIKey: RKVCNLSYEWDGNX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound tested in vitro for displacement of [3H]quinuclidinyl benzilate from rat cerebellum membrane expressing muscarinic M2 receptor
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 210.28, ALogP 0.48, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CCN1C(=O)OC2(CCN(C)CC2)C1=O.Cl
InChIKey: LUZFJFYYCHHGIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Tested against muscarinic M2 receptor by displacement of [3H]quinuclidinyl benzilate from rat cerebellum membrane
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 212.25, ALogP 0.45, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: KNWODGJQLCISLC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.37, ALogP 2.38, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ncccn3)nc2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: LFKKHEZGIPBVJG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibitory activity against phosphodiesterase-2 (PDE2) isolated from bovine adrenal gland
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OCc2ccccc2)c(O)c1.Cl
InChIKey: PZHFTSAGOBYUMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.38, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CCCCCCCCN=C(NC1CCCCC1)NC1CCCCC1.Cl
InChIKey: SHRPTKMGOUWHEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.58, ALogP 5.55, HBA 1, HBD 2, PSA 36.42, QED 0.33
Compound (SMILES): CN=C(NC1CCCCC1)NC1CCCCC1.Cl
InChIKey: LCOISJGELHORQF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to sigma receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 237.39, ALogP 2.82, HBA 1, HBD 2, PSA 36.42, QED 0.57
Compound (SMILES): Br.NC1=NCCN1c1ccccc1
InChIKey: QUGCNOGJAZTLAY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.21, ALogP 0.82, HBA 3, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): Cl.N=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: NARURULUJZNWDB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.52, ALogP 4.04, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1ccc(N)cc1C.Cl
InChIKey: GDKCOYZPEVQQPA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 254.34, ALogP 2.94, HBA 2, HBD 3, PSA 76.43, QED 0.44
Compound (SMILES): Cl.N=C(NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: JWASQEHLCNCBPD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 275.44, ALogP 3.4, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)cc1.Cl
InChIKey: WDYFKTICDSTBLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 416.5, ALogP 2.46, HBA 6, HBD 0, PSA 83.99, QED 0.37
Compound (SMILES): C=C(CN1CCOCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: SAWMGVUYMRBDRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 3.34, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): C=C(CN1CCNCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: YRYNRSMJRAZCKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 2.91, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CN(C)CCC(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: JAMXOOWCTJUJQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 3.4, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Cl.O=C(CCN1CCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: JOARAHCRDCIAQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCCNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: XIWCTPPNHLBTGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 338.48, ALogP 1, HBA 6, HBD 2, PSA 106.33, QED 0.78
Compound (SMILES): CCOC(=O)C1CCN(CCC(=O)c2ccc(OCc3ccccc3)cc2)CC1.Cl
InChIKey: HJKHSLOMHDFYGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.5, ALogP 4.11, HBA 5, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: BCQNHMYSGWMFNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.17, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CN(C)CC(CSCCN)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: YEWHJESRFISBIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.53, ALogP 3.32, HBA 5, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): CN(C)CCCC(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: YIMSTXDJIKOELG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: LXMVMOCKDUYIDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.38, ALogP 3.57, HBA 3, HBD 0, PSA 29.54, QED 0.58