lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: JRGUHOSLFBIWAQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.67, ALogP 5.78, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(CN2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: CCTBRCWXVIUBNA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.68, ALogP 6.73, HBA 3, HBD 1, PSA 35.16, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: OFZIKAGJMKZCGO-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.61, ALogP 4.33, HBA 5, HBD 2, PSA 89.53, QED 0.4
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: ZIZPPVVMLFRSCK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.66, ALogP 5.17, HBA 5, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2nonc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: VGARCTAIYARSNF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.61, ALogP 4.16, HBA 7, HBD 1, PSA 108.22, QED 0.35
Compound (SMILES): O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: DUQYLOPGLOOVAP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.64, ALogP 4.68, HBA 5, HBD 1, PSA 69.3, QED 0.42
Compound (SMILES): O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1)C(F)(F)F
InChIKey: RTOXSJOYXMFDNR-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.51, ALogP 4.08, HBA 4, HBD 1, PSA 69.3, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: KVWMHJWVMWYMFJ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.64, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.39
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1
InChIKey: ATCZOHKTHRESBW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.53, ALogP 6.24, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WWSSVYKRGKBYSL-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.75, ALogP 6.23, HBA 4, HBD 1, PSA 69.3, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: YQGNXQWPWJAAKQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): Cc1ccc(C(Cn2ccnc2)O/C(S)=N\c2ccc(Cl)cc2)c(C)c1
InChIKey: ARKJDAOGCDNVCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 385.92, ALogP 5.53, HBA 4, HBD 1, PSA 39.41, QED 0.36
Compound (SMILES): Cc1ccc(NC(=S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: SHVBGIJQWVPGND-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 406.34, ALogP 5.65, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: BHEMVRCSAWIFRK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 460.22, ALogP 6.22, HBA 3, HBD 2, PSA 41.88, QED 0.44
Compound (SMILES): N#CN/C(=N/c1cccc(Cl)c1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: JWCDMFSLLGMXNN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 433.73, ALogP 4.93, HBA 4, HBD 2, PSA 78.03, QED 0.26
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl
InChIKey: RKMFUBJLERRRMH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.18, ALogP 5.78, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QPVZQYVVFFACKF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.2, ALogP 6.65, HBA 4, HBD 1, PSA 39.08, QED 0.43
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIKey: LVVNRRUXDJPRFW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): Cc1ccc(/N=C(/S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(C)c1
InChIKey: BWVXSLXGPYLFJA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.37, ALogP 6.18, HBA 4, HBD 1, PSA 39.41, QED 0.3
Compound (SMILES): S=C(Nc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: ABADXGKFKYWYAX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.31, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: DJTIBRWKPJKQCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc(Cl)cc1Cl
InChIKey: QTGGFCDESWTBBI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 535.28, ALogP 6.51, HBA 4, HBD 2, PSA 78.03, QED 0.13
Compound (SMILES): CCC(=O)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XAQPOFUAMZOHGZ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.79, ALogP 5.59, HBA 5, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): N#CN/C(=N/c1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: CMYKFXHXERJCER-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.18, ALogP 5.59, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XKPZFHQUOCYFRH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 534.27, ALogP 7.15, HBA 5, HBD 2, PSA 58.95, QED 0.18
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccccc1Cl
InChIKey: ACAOPZLYWSCNHC-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: IOUBYYSILSOUNU-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 426.76, ALogP 6, HBA 4, HBD 1, PSA 39.08, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QEAYWQUFAJAIBT-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 445.13, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(Cc2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WVMMDJDPEOYFFD-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2352 nM (pChEMBL 5.630000114440918)
Descriptors: MW 492.71, ALogP 7.04, HBA 3, HBD 1, PSA 35.16, QED 0.3
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1
InChIKey: ATCZOHKTHRESBW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.53, ALogP 6.24, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: AZPRVIIDMNLACN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.64, ALogP 4.63, HBA 5, HBD 1, PSA 78.53, QED 0.38
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WWSSVYKRGKBYSL-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 542.75, ALogP 6.23, HBA 4, HBD 1, PSA 69.3, QED 0.3
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: GMWYRWYOPACUFK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.61, ALogP 4.62, HBA 4, HBD 1, PSA 69.3, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: LIUNHKQLKIOFTF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2981 nM (pChEMBL 5.53000020980835)
Descriptors: MW 529.67, ALogP 4.58, HBA 5, HBD 2, PSA 98.4, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c1
InChIKey: DGSSBEGOQKDOPI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 517.61, ALogP 4.53, HBA 6, HBD 1, PSA 112.44, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ncc[nH]3)C(CCc3ccccc3)C2)cc1
InChIKey: RHVJCBFPRBRDSX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(F)cc2)CC1CCc1ccccc1
InChIKey: OOQMUYRDXKMWLS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c(Cl)c1
InChIKey: DZWRYJPRGCJOAS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 532.07, ALogP 5.15, HBA 5, HBD 1, PSA 93.09, QED 0.36
Compound (SMILES): Cc1nc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2ccccc2)c[nH]1
InChIKey: QIBQNJKMUJGWIQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 9623 nM (pChEMBL 5.019999980926514)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YKHPFCVXIGYTRM-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.6, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: XSKKRKKUTSKCGE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 497.62, ALogP 4.49, HBA 5, HBD 1, PSA 93.09, QED 0.41
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YAXSUZMCTBTSBP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.5, ALogP 5.93, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: JRGUHOSLFBIWAQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 522.67, ALogP 5.78, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(CN2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: CCTBRCWXVIUBNA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 478.68, ALogP 6.73, HBA 3, HBD 1, PSA 35.16, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: OFZIKAGJMKZCGO-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 488.61, ALogP 4.33, HBA 5, HBD 2, PSA 89.53, QED 0.4
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: ZIZPPVVMLFRSCK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2935 nM (pChEMBL 5.53000020980835)
Descriptors: MW 523.66, ALogP 5.17, HBA 5, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2nonc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: VGARCTAIYARSNF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 514.61, ALogP 4.16, HBA 7, HBD 1, PSA 108.22, QED 0.35
Compound (SMILES): O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: DUQYLOPGLOOVAP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.64, ALogP 4.68, HBA 5, HBD 1, PSA 69.3, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: YQGNXQWPWJAAKQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1)C(F)(F)F
InChIKey: RTOXSJOYXMFDNR-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.51, ALogP 4.08, HBA 4, HBD 1, PSA 69.3, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: KVWMHJWVMWYMFJ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.64, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.39
Compound (SMILES): Cc1ccc(C(Cn2ccnc2)O/C(S)=N\c2ccc(Cl)cc2)c(C)c1
InChIKey: ARKJDAOGCDNVCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.92, ALogP 5.53, HBA 4, HBD 1, PSA 39.41, QED 0.36
Compound (SMILES): Cc1ccc(NC(=S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: SHVBGIJQWVPGND-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.34, ALogP 5.65, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: BHEMVRCSAWIFRK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.22, ALogP 6.22, HBA 3, HBD 2, PSA 41.88, QED 0.44
Compound (SMILES): N#CN/C(=N/c1cccc(Cl)c1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: JWCDMFSLLGMXNN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.73, ALogP 4.93, HBA 4, HBD 2, PSA 78.03, QED 0.26
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl
InChIKey: RKMFUBJLERRRMH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.18, ALogP 5.78, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QPVZQYVVFFACKF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.2, ALogP 6.65, HBA 4, HBD 1, PSA 39.08, QED 0.43
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIKey: LVVNRRUXDJPRFW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): Cc1ccc(/N=C(/S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(C)c1
InChIKey: BWVXSLXGPYLFJA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.37, ALogP 6.18, HBA 4, HBD 1, PSA 39.41, QED 0.3
Compound (SMILES): S=C(Nc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: ABADXGKFKYWYAX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.31, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: DJTIBRWKPJKQCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc(Cl)cc1Cl
InChIKey: QTGGFCDESWTBBI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.28, ALogP 6.51, HBA 4, HBD 2, PSA 78.03, QED 0.13
Compound (SMILES): CCC(=O)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XAQPOFUAMZOHGZ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.79, ALogP 5.59, HBA 5, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): N#CN/C(=N/c1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: CMYKFXHXERJCER-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.18, ALogP 5.59, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XKPZFHQUOCYFRH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.27, ALogP 7.15, HBA 5, HBD 2, PSA 58.95, QED 0.18
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccccc1Cl
InChIKey: ACAOPZLYWSCNHC-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: IOUBYYSILSOUNU-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.76, ALogP 6, HBA 4, HBD 1, PSA 39.08, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QEAYWQUFAJAIBT-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.13, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(Cc2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WVMMDJDPEOYFFD-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.71, ALogP 7.04, HBA 3, HBD 1, PSA 35.16, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: AZPRVIIDMNLACN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.64, ALogP 4.63, HBA 5, HBD 1, PSA 78.53, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: GMWYRWYOPACUFK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.61, ALogP 4.62, HBA 4, HBD 1, PSA 69.3, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: LIUNHKQLKIOFTF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.67, ALogP 4.58, HBA 5, HBD 2, PSA 98.4, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c1
InChIKey: DGSSBEGOQKDOPI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.61, ALogP 4.53, HBA 6, HBD 1, PSA 112.44, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ncc[nH]3)C(CCc3ccccc3)C2)cc1
InChIKey: RHVJCBFPRBRDSX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(F)cc2)CC1CCc1ccccc1
InChIKey: OOQMUYRDXKMWLS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c(Cl)c1
InChIKey: DZWRYJPRGCJOAS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.07, ALogP 5.15, HBA 5, HBD 1, PSA 93.09, QED 0.36
Compound (SMILES): Cc1nc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2ccccc2)c[nH]1
InChIKey: QIBQNJKMUJGWIQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YKHPFCVXIGYTRM-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.6, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: XSKKRKKUTSKCGE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.62, ALogP 4.49, HBA 5, HBD 1, PSA 93.09, QED 0.41
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YAXSUZMCTBTSBP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.5, ALogP 5.93, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: JRGUHOSLFBIWAQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.67, ALogP 5.78, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(CN2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: CCTBRCWXVIUBNA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.68, ALogP 6.73, HBA 3, HBD 1, PSA 35.16, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: OFZIKAGJMKZCGO-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.61, ALogP 4.33, HBA 5, HBD 2, PSA 89.53, QED 0.4
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: ZIZPPVVMLFRSCK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.66, ALogP 5.17, HBA 5, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2nonc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: VGARCTAIYARSNF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.61, ALogP 4.16, HBA 7, HBD 1, PSA 108.22, QED 0.35
Compound (SMILES): O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: DUQYLOPGLOOVAP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.64, ALogP 4.68, HBA 5, HBD 1, PSA 69.3, QED 0.42
Compound (SMILES): O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1)C(F)(F)F
InChIKey: RTOXSJOYXMFDNR-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.51, ALogP 4.08, HBA 4, HBD 1, PSA 69.3, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: KVWMHJWVMWYMFJ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.64, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.39
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1
InChIKey: ATCZOHKTHRESBW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.53, ALogP 6.24, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WWSSVYKRGKBYSL-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.75, ALogP 6.23, HBA 4, HBD 1, PSA 69.3, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: YQGNXQWPWJAAKQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Oc1c(-c2ccco2)nnc2nc3ccccc3n12
InChIKey: JMXFJDUFWZQJCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 252.23, ALogP 2.24, HBA 6, HBD 1, PSA 76.45, QED 0.56
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: AALNCHNFTKRFEL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta kinase activity in Sf9-expressed GST-fusion protein
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 276.3, ALogP 3.59, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N
Target: Aldehyde oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q06278
Assay: Inhibition of human aldehyde oxidase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Clc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)c1
InChIKey: YVOSGVTYMLFWSK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity evaluated for the displacement of [3H]spiperone against human dopamine receptor D4
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: XVPRVMIFXXOEFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): c1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: SIQBEWSXHPNKMH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity evaluated for the displacement of [3H]spiperone against human dopamine receptor D4
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 292.39, ALogP 2.66, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CN(C)CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: HFEANGBCVOPJFK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor alpha autophosphorylation in PAE cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.4, ALogP 3.35, HBA 4, HBD 2, PSA 78.19, QED 0.32
Compound (SMILES): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChIKey: VIROVYVQCGLCII-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: WNIPBGJWMANRGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: PDSP Secondary Binding target: SLC6A4 - 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 = 7773.2 nM (pChEMBL 5.110000133514404)
Descriptors: MW 412.51, ALogP 3.52, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1
InChIKey: APOMSSAGEAOUGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccccc3)nnc12
InChIKey: YUHUCHUOJJIJPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 2.25, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.79, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N(C)C1=O
InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.5, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): Oc1c(-c2ccccc2)nnc2nc3ccccc3n12
InChIKey: FAHYFNIQRUEYFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
InChIKey: DKWNMCUOEDMMIN-PKOBYXMFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of plasma clot-bound thrombin (unknown origin) using S2238 as substrate
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 429.52, ALogP 0.81, HBA 5, HBD 5, PSA 148.61, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2Cc1ccccc1
InChIKey: MRHCSNNEUHXNIC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 1.46, HBA 5, HBD 1, PSA 69.62, QED 0.72
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.72, ALogP 3.04, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Oc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: XEVZWKHGVYHGAM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): Ic1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: OPMVQDXWBONTGB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity evaluated for the displacement of [3H]spiperone against human dopamine receptor D4
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.28, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.61
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SGWVLOCBQLQWQV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity evaluated for the displacement of [3H]spiperone against human dopamine receptor D4
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 340.81, ALogP 2.95, HBA 4, HBD 0, PSA 40.85, QED 0.72
Compound (SMILES): c1ccn2ncc(CN3CCN(C4CCCCC4)CC3)c2c1
InChIKey: IIRGAHOMCLTQPR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity evaluated for the displacement of [3H]spiperone against human dopamine receptor D4
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.43, ALogP 2.78, HBA 4, HBD 0, PSA 23.78, QED 0.87
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C)c3ccccc32)CC1
InChIKey: XQIPQCHREHNRDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 340.86, ALogP 3.75, HBA 4, HBD 0, PSA 22.08, QED 0.73