lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): CC(C)(Cc1ccc(F)cc1C#N)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: OQZXYHKQDDFAIU-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.53, ALogP 5.2, HBA 5, HBD 1, PSA 92.44, QED 0.53
Compound (SMILES): CC(C)(Cc1ccccc1C#N)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: JGIUOLFFELZEED-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.54, ALogP 5.06, HBA 5, HBD 1, PSA 92.44, QED 0.55
Compound (SMILES): CC(C)(Cc1ccccc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: XYUJBPXTBCBGMX-DAXSKMNVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.53, ALogP 5.19, HBA 4, HBD 1, PSA 68.65, QED 0.58
Compound (SMILES): CCCCCCCCCCCCC(C)OC(=O)C(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: YYJWBBIPTKYPHD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.77, ALogP 9.14, HBA 3, HBD 1, PSA 55.4, QED 0.14
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: KMFPAIGKYNZRJV-SBQVCWCCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.65, ALogP 6.08, HBA 4, HBD 1, PSA 59, QED 0.4
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: BCFQWPRFKYAFHU-GAFDFGGTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.67, ALogP 5.18, HBA 5, HBD 2, PSA 102.09, QED 0.37
Compound (SMILES): CC(C)(OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O)c1ccccc1
InChIKey: BQXWWDVKJFOOSA-OGIUKLMXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: [S]GTP gamma-S binding against adenosine A1 receptor in rat brain
Measurement: EC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 385.42, ALogP 0.98, HBA 9, HBD 3, PSA 128.54, QED 0.59
Compound (SMILES): NC1=NC(=O)C2NC(N)=C(Cc3ccsc3)C2N1
InChIKey: ZJESHADKOLVRNS-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 263.33, ALogP -0.75, HBA 6, HBD 4, PSA 105.53, QED 0.56
Compound (SMILES): Nc1nc(O)c2c(n1)CC(Cc1ccsc1)=N2
InChIKey: MVOPJHKCTYZHGB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 246.29, ALogP 1.7, HBA 6, HBD 2, PSA 84.39, QED 0.84
Compound (SMILES): OC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: CYDGEGRYRDDDMG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 311.39, ALogP 1.61, HBA 5, HBD 2, PSA 69.97, QED 0.75
Compound (SMILES): O[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: JTVYMVFYAVFWMD-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 297.36, ALogP 1.36, HBA 5, HBD 2, PSA 69.97, QED 0.76
Compound (SMILES): c1ccc(CNC[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: JCFDYNJSFCXYRT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 400.53, ALogP 3.4, HBA 5, HBD 2, PSA 61.77, QED 0.48
Compound (SMILES): CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: UPDIQEKNPVBXAI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.76, ALogP 9.12, HBA 3, HBD 1, PSA 55.4, QED 0.13
Compound (SMILES): CCCCCCCCCCCCOC(=O)C(F)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: VCRMNWLRBITYGF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.65, ALogP 7.67, HBA 3, HBD 1, PSA 55.4, QED 0.16
Compound (SMILES): CCCCCCCCCCCCC(C)(C)OC(=O)C(C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1
InChIKey: VISIFPOFEDDRCC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.76, ALogP 8.07, HBA 6, HBD 1, PSA 83.09, QED 0.11
Compound (SMILES): C[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: XWZIDQGZIJLOBZ-GFWOCNNDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 668.88, ALogP 4.37, HBA 6, HBD 4, PSA 146.52, QED 0.23
Compound (SMILES): CCCCC(C)(C)OC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: MIGQWALYIGJROC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.62, ALogP 7.17, HBA 3, HBD 1, PSA 55.4, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: KDUKSJBXUKVQMP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 563.87, ALogP 10.68, HBA 3, HBD 1, PSA 55.4, QED 0.09
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cc(Cl)cc(Cl)c3Cl)c2n1
InChIKey: RZCKSKZVJBTDGA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.6, ALogP 3.8, HBA 4, HBD 3, PSA 87.82, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CC(=O)O)cc3c2)cc1
InChIKey: NCMSUHYICCGPAP-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.44, ALogP 4.45, HBA 4, HBD 1, PSA 77.47, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(CO[C@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: JUERAJFRTWKSMU-SJQDTAOZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 570.75, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2c(O)[nH]ccc-2n1
InChIKey: JVQJCQBAVSSDPP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 476.97, ALogP 3.12, HBA 6, HBD 2, PSA 106.6, QED 0.47
Compound (SMILES): CNC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: PTFJRYATUATNPO-UIOOFZCWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.68, ALogP 3.3, HBA 6, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): Nc1nc(O)c2c(n1)CC(Cc1ccco1)=N2
InChIKey: FXTHUKRTEYEISE-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 230.23, ALogP 1.23, HBA 6, HBD 2, PSA 97.53, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cc([N+](=O)[O-])ccc1SC
InChIKey: YZMARTUHSZYWMA-KNTRCKAVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.49, ALogP 4.52, HBA 8, HBD 1, PSA 111.26, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OCCC[C@@H]32)cc1
InChIKey: LDJWKKOBSVJUAX-QLHPUIKHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 576.71, ALogP 3.19, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)cc1
InChIKey: CEVDQDHDUGZWIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64
Compound (SMILES): Cc1nc(Cc2ccc3[nH]cc([C@H]4C[C@H](N(C)C)C4)c3c2)n[nH]1
InChIKey: PASVZMRRFAPOKE-HDJSIYSDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 309.42, ALogP 2.99, HBA 3, HBD 2, PSA 60.6, QED 0.78
Compound (SMILES): CC(C)(C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1)S(=O)(=O)c1ccccc1
InChIKey: RITCCFCLZYDHBX-HYXAFXHYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.56, ALogP 4.18, HBA 6, HBD 1, PSA 102.79, QED 0.56
Compound (SMILES): Cc1ccsc1CNc1nc2[nH]c(N)nc(O)c-2n1
InChIKey: VZJBSOZNPAOAMB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 276.33, ALogP 1.57, HBA 7, HBD 4, PSA 112.74, QED 0.58
Compound (SMILES): Nc1[nH]ccc2nc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)cc1-2
InChIKey: FMTDDSTZJAFGJG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 475.98, ALogP 3, HBA 6, HBD 2, PSA 112.39, QED 0.47
Compound (SMILES): Nc1nc(O)c2c(n1)N(Cc1cccs1)CN2
InChIKey: UPNZQUYQZWHTQQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 249.3, ALogP 1.22, HBA 7, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1
InChIKey: ZKFBSJDSXZREPL-SVBPBHIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 130.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 539.74, ALogP 4.11, HBA 5, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@H]3CC(CC(C)O)C(=O)O3)O2)O1
InChIKey: DAPXGSFZUVBKDC-UPGJEQFOSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 624.94, ALogP 7.94, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)CC3C[C@H](C)OC3=O)O2)O1
InChIKey: HWXOHNOZCOPGGH-PWPOJABBSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 640.94, ALogP 6.91, HBA 8, HBD 4, PSA 125.68, QED 0.06
Compound (SMILES): NC1=NC(=O)C2NC=C(Cc3ccsc3)C2N1
InChIKey: NYWACLHMKOAZOP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 248.31, ALogP -0.04, HBA 5, HBD 3, PSA 79.51, QED 0.69
Compound (SMILES): CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(OC)cc(OC)cc1OC)c1ccccc1
InChIKey: IBLQJPYHVCGFEF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.68, ALogP 6.9, HBA 6, HBD 1, PSA 83.09, QED 0.13
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIKey: FEUQZNJJBAXHIW-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 428.58, ALogP 4.14, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CN(C)[C@@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1
InChIKey: ARDRZCADVURIHZ-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.47, ALogP 4.15, HBA 4, HBD 0, PSA 43.41, QED 0.69
Compound (SMILES): C=C1N(CC(=O)O)C(=O)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: SJCNQTFUQFAZLN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against rat kidney aldehyde reductase(ALR).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.25, ALogP 0.32, HBA 5, HBD 1, PSA 121.06, QED 0.47
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=S
InChIKey: NTWQJLVMCMGYFX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase(AR).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.29, ALogP 0.14, HBA 6, HBD 1, PSA 121.06, QED 0.35
Compound (SMILES): Cc1noc(-c2ccc3[nH]cc([C@H]4C[C@H](N(C)C)C4)c3c2)n1
InChIKey: HEQLIAISDLRAIG-JOCQHMNTSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 296.37, ALogP 3.33, HBA 4, HBD 1, PSA 57.95, QED 0.81
Compound (SMILES): CN(C)[C@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1
InChIKey: ARDRZCADVURIHZ-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 359.47, ALogP 4.15, HBA 4, HBD 0, PSA 43.41, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CO)cc3c2)cc1
InChIKey: JFCPJZQAWZEYPU-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 346.43, ALogP 3.97, HBA 4, HBD 1, PSA 60.4, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@H]4CO)cc3c2)cc1
InChIKey: JFCPJZQAWZEYPU-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 346.43, ALogP 3.97, HBA 4, HBD 1, PSA 60.4, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: VVQUPYRJKOMEJT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 535.81, ALogP 9.9, HBA 3, HBD 1, PSA 55.4, QED 0.11
Compound (SMILES): CCc1nc(C2CCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: UXGHLOTWJFSCHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 333.45, ALogP 4.36, HBA 4, HBD 0, PSA 60.17, QED 0.83
Compound (SMILES): Nc1nc(O)c2c(n1)N(Cc1cccs1)C(N)N2
InChIKey: QBNDMLFHVRRQSV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 264.31, ALogP 0.5, HBA 8, HBD 4, PSA 113.32, QED 0.62
Compound (SMILES): CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1
InChIKey: LDVPYBRBBWHNMJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 549.84, ALogP 10.24, HBA 3, HBD 1, PSA 55.4, QED 0.11
Compound (SMILES): CC(=O)NC1C(NC(=O)C2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)OC(CO)C(O)C1O
InChIKey: NZMATVJCLMDCAX-GYKNAASXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 811.89, ALogP -1.15, HBA 10, HBD 10, PSA 260.31, QED 0.09
Compound (SMILES): CC(=O)NCc1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: JZIHLPQBKBILMV-NPBBFKMKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.72, ALogP 5.72, HBA 5, HBD 2, PSA 88.1, QED 0.31
Compound (SMILES): C/C(=N\OC(Cc1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIKey: SUEULEVZLWHJSS-VUTHCHCSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.55, ALogP 5.78, HBA 5, HBD 1, PSA 81.01, QED 0.33
Compound (SMILES): CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC(=O)O)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: IUZATYAEOSMZBW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Concentration required for inhibition ofLipoprotein associated phospholipase A2 in rat at dose 2 umol/kg/h
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 641.81, ALogP 5.29, HBA 9, HBD 1, PSA 127.39, QED 0.1
Compound (SMILES): C/C(=N\OCC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIKey: BRZPHSLJDGJJTM-VUTHCHCSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 5.95, HBA 5, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cnn3ncccc13)C2
InChIKey: IRKLCWFBARVNOG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 285.35, ALogP 1.08, HBA 5, HBD 1, PSA 62.53, QED 0.9
Compound (SMILES): CCCCC/C=C/Cc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: OXYFFHDPKGORMT-MDZDMXLPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 354.53, ALogP 6.68, HBA 2, HBD 1, PSA 29.46, QED 0.46
Compound (SMILES): CCCCC/C=C/c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: UWYQDLYLKSLKNZ-MDZDMXLPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 340.51, ALogP 6.6, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)OC(C)C
InChIKey: LAQXJGUAIIHFMN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 649.79, ALogP 2.54, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): O=C(O)/C(=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)c1ccccc1
InChIKey: AEVHAKXZQAPBIQ-XPXRSFDGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 494.59, ALogP 6.94, HBA 5, HBD 1, PSA 81.01, QED 0.2
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1
InChIKey: SCTIXAMIFVCHIB-WPWMEQJKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.52, ALogP 5.91, HBA 5, HBD 1, PSA 81.01, QED 0.27
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2nc3ccccc3o2)cc1)C1CCCCC1
InChIKey: TYLOLOXVFLAVQA-ZVHZXABRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 408.45, ALogP 5.12, HBA 6, HBD 1, PSA 94.15, QED 0.41
Compound (SMILES): NNCCC(=O)O
InChIKey: ICARQSBNIMOEKE-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: The Dissociation Constant for Gamma-amino-N-butyrate transaminase
Measurement: Kd < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 104.11, ALogP -1.08, HBA 3, HBD 3, PSA 75.35, QED 0.31
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1)C(=O)O
InChIKey: ZVUPSLXHYQIUND-CCVNUDIWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.98, ALogP 6.77, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1
InChIKey: XOKJFANORKEQFM-RPPGKUMJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.96, ALogP 6.38, HBA 6, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2nc3cc(F)ccc3s2)cc1)C1CCCCC1
InChIKey: JHKKPUDUFOIHDK-DHRITJCHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 442.51, ALogP 5.72, HBA 6, HBD 1, PSA 81.01, QED 0.36
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3ccncc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: YBCQOWWJDRETOA-PCFKBGPBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 508.66, ALogP 4.97, HBA 6, HBD 2, PSA 92.12, QED 0.39
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: VKKXYSVCNJZTJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 426.54, ALogP 3.5, HBA 5, HBD 2, PSA 87.51, QED 0.4
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(C(N)=O)cc32)C1
InChIKey: WHLKSQOCYRUNEX-XYPYZODXSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 257.34, ALogP 2.07, HBA 2, HBD 2, PSA 62.12, QED 0.88
Compound (SMILES): O=C(O)/C=N/OCC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: RVWGMIRPEXXBLC-JVWAILMASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.52, ALogP 5.56, HBA 5, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): O=C(N[C@H]1CN2CCC1C2)c1cnn2ccccc12
InChIKey: YPFOPHUKMXFHIG-KFJBMODSSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 256.31, ALogP 0.77, HBA 4, HBD 1, PSA 49.64, QED 0.86
Compound (SMILES): C/C(=N\OCc1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIKey: KJFZTOUGJRYTMF-HYARGMPZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.37, ALogP 3.79, HBA 5, HBD 1, PSA 81.01, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CN2CCC1C2)c1cnn2ccccc12
InChIKey: YPFOPHUKMXFHIG-TVKKRMFBSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 256.31, ALogP 0.77, HBA 4, HBD 1, PSA 49.64, QED 0.86
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cnn2ccccc12
InChIKey: KMZFAEXDUQSAEU-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 270.34, ALogP 1.16, HBA 4, HBD 1, PSA 49.64, QED 0.89
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(C/C=C/CCCC#N)cc1OC2(C)C
InChIKey: PIWZORIYICBPSG-FNORWQNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 351.49, ALogP 5.8, HBA 3, HBD 1, PSA 53.25, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C/N=C(\N)c2ccc(C(F)(F)F)cc2)c1
InChIKey: MEBWTXIADKMHNS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 306.33, ALogP 4.23, HBA 1, HBD 1, PSA 38.38, QED 0.67
Compound (SMILES): N=C(NCc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1
InChIKey: STWLDQPTELSTDF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.27, ALogP 4.84, HBA 1, HBD 2, PSA 35.88, QED 0.47
Compound (SMILES): O=C(O)/C(Cc1ccccc1)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: BOTKWDWAAWQNCK-VBMGMRCRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 508.62, ALogP 7.14, HBA 5, HBD 1, PSA 81.01, QED 0.18
Compound (SMILES): N=C(NCc1ccccc1OC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIKey: KZHQQVQAVWJTDA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.17, ALogP 5.01, HBA 2, HBD 2, PSA 45.11, QED 0.59
Compound (SMILES): C#CCN(Cc1ccc2nc(CN3CCOCC3)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: JBNHEQDMWYFYLD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 566.62, ALogP 3.65, HBA 9, HBD 2, PSA 133.96, QED 0.17
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: WBFUEKKZEAZFII-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.62, ALogP 4.76, HBA 1, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): N=C(NCc1ccccc1C(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIKey: YGOCAMFQDLFNQK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 8.09 nM (pChEMBL 8.09000015258789)
Descriptors: MW 362.27, ALogP 4.72, HBA 2, HBD 2, PSA 45.11, QED 0.47
Compound (SMILES): CC(=O)NC1C(NC(=O)C[C@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)OC(CO)C(O)C1O
InChIKey: AZBUIEHDNPTGAM-STWJSEDVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 825.92, ALogP -0.76, HBA 10, HBD 10, PSA 260.31, QED 0.09
Compound (SMILES): CC(C)(Sc1ccccc1C#N)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: YPCAROPSCQCKPX-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.58, ALogP 5.37, HBA 6, HBD 1, PSA 92.44, QED 0.4
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CC(N)=O)cc32)C1
InChIKey: ABNIHDGJNQLJKY-HAQNSBGRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 271.36, ALogP 2, HBA 2, HBD 2, PSA 62.12, QED 0.89
Compound (SMILES): N=C(NCc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1
InChIKey: RNEJFUFEMICGEG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.72, ALogP 4.47, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: PJPBVOAEXHKPAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): COCCC/C=C/Cc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: QVMBZYVOASLQMK-FNORWQNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 356.51, ALogP 5.53, HBA 3, HBD 1, PSA 38.69, QED 0.54
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(C/C=C/CCCO)cc1OC2(C)C
InChIKey: LBRCUDFCBIVPRM-GQCTYLIASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 342.48, ALogP 4.87, HBA 3, HBD 2, PSA 49.69, QED 0.59
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1)C(=O)O
InChIKey: WNTUWXVFZSTHHX-WPWMEQJKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.49, ALogP 5.52, HBA 5, HBD 1, PSA 81.01, QED 0.38
Compound (SMILES): COc1ccc(SC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: QQQHBXRFOPXSPR-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.59, ALogP 5.41, HBA 8, HBD 1, PSA 121.02, QED 0.19
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C
InChIKey: MUVDWLPPMXZXRR-XJKSGUPXSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity was measured at cloned mammalian 5-HT1A receptor expressed in CHO-K1 cells (using [3H]8-OH-DPAT )
Measurement: Ki > 3448 nM (pChEMBL 5.461999893188477)
Descriptors: MW 393.47, ALogP 4.46, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(C#N)cccc2[C@@H]1C
InChIKey: MHNYNPNSLCDEFQ-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured at 5-HT1A receptor in rat striatal membranes using [3H]8-OH-DPAT
Measurement: Ki = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.42, ALogP 4.1, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): N=C(N)c1cccc(-c2noc(N)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: CXBBRHOHUBQVKY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 476.52, ALogP 2.77, HBA 7, HBD 5, PSA 191.18, QED 0.21
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(C/C=C/CCCC[N+](=O)[O-])cc1OC2(C)C
InChIKey: UYRUXZWWAPSGQU-FNORWQNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 385.5, ALogP 5.55, HBA 4, HBD 1, PSA 72.6, QED 0.29
Compound (SMILES): O=C(O)C1CCCCN1Cc1cc2nc(O)c(O)nc2cc1Br
InChIKey: MLBFGCOGKOCYBJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for in vitro binding affinity against glycine-bining site of NMDA receptor using [3H]MDL-105519 binding assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.21, ALogP 2.24, HBA 6, HBD 3, PSA 106.78, QED 0.75
Compound (SMILES): COc1ccc(CN(C)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: CMBPUQPPVZZMNT-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 333.38, ALogP 3.06, HBA 6, HBD 1, PSA 60.39, QED 0.84
Compound (SMILES): COc1ccc(CNc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: ZPTZAGNQYZMEGK-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 3.04, HBA 6, HBD 2, PSA 69.18, QED 0.82
Compound (SMILES): COc1ccc(N(CCCCCO)Cc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: PQRGQOOTVFZTIW-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.49, ALogP 3.6, HBA 7, HBD 2, PSA 80.62, QED 0.52
Compound (SMILES): COc1ccc(N(CCCC(=O)O)Cc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: VEBXCCUHIKFLMP-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.45, ALogP 3.3, HBA 7, HBD 2, PSA 97.69, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4C)cc23)C1
InChIKey: BDAPYHMNZXWDPN-ZCYQVOJMSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 460.62, ALogP 4.16, HBA 4, HBD 1, PSA 51.81, QED 0.52
Compound (SMILES): Cc1ccc(SC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: KBYHRISSWBEZAH-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.59, ALogP 5.71, HBA 7, HBD 1, PSA 111.79, QED 0.2
Compound (SMILES): CCCN[C@@H]1CCc2c(OS(=O)(=O)C(F)(F)F)cccc2[C@@H]1C
InChIKey: VQKRNRNICNEGLE-GXFFZTMASA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity was measured at cloned mammalian 5-HT1A receptor expressed in CHO-K1 cells (using [3H]8-OH-DPAT )
Measurement: Ki = 3067 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.39, ALogP 3.33, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCCN[C@@H]1CCc2c(C#N)cccc2[C@@H]1C
InChIKey: CZBFFLYTWBQJJK-XHDPSFHLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured at cloned mammalian 5-HT1A receptor expressed in CHO-K1 cells (using [3H]8-OH-DPAT )
Measurement: Ki > 1786 nM (pChEMBL 5.748000144958496)
Descriptors: MW 228.34, ALogP 2.98, HBA 2, HBD 1, PSA 35.82, QED 0.86
Compound (SMILES): CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccn1
InChIKey: FLVBUNDCSNJSKV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.75, ALogP 8.51, HBA 4, HBD 1, PSA 68.29, QED 0.13
Compound (SMILES): CC(=O)NCCC/C=C/Cc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: HHXRNYJYHIHSEH-FNORWQNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Tested for binding affinity against Cannabinoid receptor 1 (CB1).
Measurement: Kd = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 383.53, ALogP 5.02, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cnn3ccccc13)C2
InChIKey: OPLIAUWCJLGFEH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 3 receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 298.39, ALogP 2.08, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): C[C@@H](c1ccccc1)N(C)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1
InChIKey: QYMZFCVJJRAAID-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 442.61, ALogP 4.37, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1
InChIKey: DWFQDOFCYOGPNR-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 428.58, ALogP 3.8, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1COCO[C@@H]1c1ccccc1
InChIKey: NQCAJBWEFYWOBU-PTZWAXEDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit U-46,619-induced contraction of isolated strips of rabbit thoracic aorta, which is the measure of thromboxane receptor antagonism
Measurement: Kd > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.36, ALogP 3.55, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCCC(=O)O)[C@@H](c2ccccc2)O1
InChIKey: NCTKBYPUWBMEBQ-CDITXYPMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit U-46,619-induced contraction of isolated strips of rabbit thoracic aorta, which is the measure of thromboxane receptor antagonism
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.41, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): N=C(NCc1ccccc1Cl)c1ccc(C(F)(F)F)cc1
InChIKey: JPXVJQOTUNWRNZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 312.72, ALogP 4.47, HBA 1, HBD 2, PSA 35.88, QED 0.64
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1
InChIKey: YFFOJTGAWSVILK-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 428.58, ALogP 4.02, HBA 5, HBD 2, PSA 61.77, QED 0.42
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1
InChIKey: IKUAJUBZHRXQPW-PTLVVNQVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 446.6, ALogP 4.03, HBA 4, HBD 3, PSA 69.39, QED 0.46