lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cnccn2)n1
InChIKey: RHUHUOHVJHBDQF-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 380.47, ALogP 3.73, HBA 6, HBD 0, PSA 68.21, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(Cc2ccc(Cl)cc2)n1
InChIKey: OHPWLDSXEKHFNR-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 725.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.97, ALogP 5.52, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cn1
InChIKey: APMFQFJKYPVNHQ-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.51, ALogP 4.65, HBA 5, HBD 0, PSA 55.32, QED 0.63
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2cccnc2)n1
InChIKey: LTBFMXNOPRCNNW-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccncc2)n1
InChIKey: KDRVJTCZWMDLCY-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 150.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(C2COc3ccccc3O2)n1
InChIKey: OZIMEXOBQSUTGI-LCQOSCCDSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 398.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.53, ALogP 4.79, HBA 6, HBD 0, PSA 60.89, QED 0.58
Compound (SMILES): COc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cn1
InChIKey: LDISUDCYHFQZJV-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.51, ALogP 4.35, HBA 6, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccccn2)n1
InChIKey: KUWOKUCUQBIRMV-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 175.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(F)cc2)n1
InChIKey: MUOIQSQXHCNIFW-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 155.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 396.49, ALogP 5.08, HBA 4, HBD 0, PSA 42.43, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIKey: JFHRCRKMXOLHDK-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 364.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 436.53, ALogP 4.73, HBA 6, HBD 0, PSA 68.73, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIKey: PYTGLHXTDRPBMK-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 295.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 422.51, ALogP 4.64, HBA 5, HBD 1, PSA 79.73, QED 0.63
Compound (SMILES): COC(=O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)sc2C)c1
InChIKey: CONDXDOYLWVMQI-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 305.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.56, ALogP 5.04, HBA 6, HBD 0, PSA 68.73, QED 0.49
Compound (SMILES): Cc1sc([C@H]2CCCCN2C(=O)COc2ccccc2)nc1-c1cccc(C(=O)O)c1
InChIKey: MDIGXDJYDHFNQA-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 436.53, ALogP 4.95, HBA 5, HBD 1, PSA 79.73, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2
InChIKey: DHXRXBIYKZVFEZ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 391.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 532.96, ALogP 3.78, HBA 7, HBD 2, PSA 131.47, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2
InChIKey: UKEQFZDEPIXVIC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 539.98, ALogP 3.24, HBA 9, HBD 2, PSA 144.36, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2
InChIKey: JXRGVXKUGJOLRA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 196.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 522.92, ALogP 2.44, HBA 9, HBD 2, PSA 149.29, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: FFPHQKROZGPQLB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 558.42, ALogP 3.93, HBA 8, HBD 2, PSA 135.13, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: VUSNECGIOMMHBL-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 122.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 551.4, ALogP 4.47, HBA 6, HBD 2, PSA 122.24, QED 0.44
Compound (SMILES): CCN(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: FWIWAKBQHHJSKE-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 554, ALogP 3.63, HBA 9, HBD 2, PSA 144.36, QED 0.41
Compound (SMILES): CCN(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: YNHABKGQSBANSL-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 284.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 546.99, ALogP 4.17, HBA 7, HBD 2, PSA 131.47, QED 0.41
Compound (SMILES): CCN(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: WQTMOAVUHSFNBV-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 554, ALogP 3.63, HBA 9, HBD 2, PSA 144.36, QED 0.41
Compound (SMILES): CCN(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: XIIPVRRCXGPOCW-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 339.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 536.95, ALogP 2.83, HBA 9, HBD 2, PSA 149.29, QED 0.42
Compound (SMILES): CCCN(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: XWCSJLGRBLQNHJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 123.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 568.03, ALogP 4.02, HBA 9, HBD 2, PSA 144.36, QED 0.37
Compound (SMILES): CCCN(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: MDIAKHAGKXDEMP-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 190.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 561.01, ALogP 4.56, HBA 7, HBD 2, PSA 131.47, QED 0.37
Compound (SMILES): CCCN(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: REERKRBKYBMTKU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 180.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 568.03, ALogP 4.02, HBA 9, HBD 2, PSA 144.36, QED 0.37
Compound (SMILES): CCCN(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: QYGSMOCMCQQATA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 324.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 550.98, ALogP 3.22, HBA 9, HBD 2, PSA 149.29, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)C(C)C
InChIKey: UNSZGIKIMRHGAF-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 223.7 nM (pChEMBL 6.650000095367432)
Descriptors: MW 568.03, ALogP 4.02, HBA 9, HBD 2, PSA 144.36, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)C(C)C
InChIKey: MZTWYVYWNVALLY-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 889.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 561.01, ALogP 4.56, HBA 7, HBD 2, PSA 131.47, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(OC)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SXGADSXREBROJH-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 2117.3 nM (pChEMBL 5.670000076293945)
Descriptors: MW 518.93, ALogP 3.85, HBA 7, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: KSTXKVCLUHCXEM-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 506.9, ALogP 3.98, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(F)cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: FREINQQSLWFFGA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 524.89, ALogP 4.12, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(F)cc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: XUVMVCWJZVGJPV-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 129.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 541.34, ALogP 4.64, HBA 6, HBD 2, PSA 122.24, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C)c2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: WFZHOHMAJOKBNB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 518.95, ALogP 4.75, HBA 5, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C)c2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: OYANQOAHFBUOSN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 190.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.41, ALogP 5.26, HBA 5, HBD 2, PSA 113.01, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DXSQSQNMVPUGHR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.96, ALogP 4.61, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): O=C(O)COc1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: YQXLHIAMLBLKRU-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 195.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 437.45, ALogP 3.33, HBA 7, HBD 1, PSA 114.99, QED 0.57
Compound (SMILES): NC(=O)COc1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: JAFDUBDGZXGAKP-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.47, ALogP 2.73, HBA 7, HBD 1, PSA 120.78, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: JUNJUHOLUZPNKD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 520.92, ALogP 4.03, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)cc1
InChIKey: FSWNXSFRIJUIPH-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 388.43, ALogP 3.74, HBA 6, HBD 0, PSA 92.25, QED 0.66
Compound (SMILES): N#Cc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: GMCFVLJVQVQSEW-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.43, ALogP 3.74, HBA 6, HBD 0, PSA 92.25, QED 0.66
Compound (SMILES): Nc1cncc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: MKSUWVMQIHHZTG-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 143.85 nM (pChEMBL 6.840000152587891)
Descriptors: MW 379.42, ALogP 2.85, HBA 7, HBD 1, PSA 107.37, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1Sc1c[nH]c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: CXAAKRBUBHHMKK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 200.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.92, ALogP 5.93, HBA 4, HBD 3, PSA 91.42, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1Sc1cn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: BXDKYMNSMCAQDY-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 466.95, ALogP 5.94, HBA 5, HBD 2, PSA 80.56, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: UWOCSEYUTKKVBJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.94, ALogP 4.62, HBA 6, HBD 2, PSA 114.7, QED 0.4
Compound (SMILES): Cc1ncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c(=O)[nH]1
InChIKey: NNCJXHMGZJBWOX-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 139.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 395.42, ALogP 2.26, HBA 7, HBD 1, PSA 114.21, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(C3C4CC4CN3C(=O)COc3ccccc3)n2)cc1
InChIKey: HMEVXKJAJJNSOM-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 109.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.48, ALogP 1.98, HBA 7, HBD 1, PSA 128.62, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: YNLRYSVQHXYRFR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 57.45 nM (pChEMBL 7.239999771118164)
Descriptors: MW 538.91, ALogP 4.17, HBA 6, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: AODMJCWOUZSACY-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 131.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 555.37, ALogP 4.68, HBA 6, HBD 2, PSA 122.24, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DVQPXYDYVJVIKK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 537.38, ALogP 4.54, HBA 6, HBD 2, PSA 122.24, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(C)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DUMNPWUYTVMDHZ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 516.96, ALogP 4.2, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(C)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: UTGGWMLVIDMAFC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.93, ALogP 4.15, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: IZXABXANFFWWHS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 523.35, ALogP 4.5, HBA 6, HBD 2, PSA 122.24, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c1cc(C(=O)Nc1ccc(C(=O)O)cc1)cc2C(F)(F)F
InChIKey: ZJXIUZJUNQDBEH-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 570.93, ALogP 4.91, HBA 6, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1c[nH]c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: XGTMLPBKDAIIPN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 484.92, ALogP 4.61, HBA 5, HBD 3, PSA 125.56, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)C(C)C
InChIKey: MMMSXTVXTCTYFJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 163.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 568.03, ALogP 4.02, HBA 9, HBD 2, PSA 144.36, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)C(C)C
InChIKey: FALQUDWKWKZHAU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 1068.1 nM (pChEMBL 5.96999979019165)
Descriptors: MW 550.98, ALogP 3.21, HBA 9, HBD 2, PSA 149.29, QED 0.41
Compound (SMILES): COCCN(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: QTBVVUAOGRCMSF-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 252.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 584.03, ALogP 3.25, HBA 10, HBD 2, PSA 153.59, QED 0.34
Compound (SMILES): COCCN(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: UKWDSNFMJREWDD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 621.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 577.01, ALogP 3.8, HBA 8, HBD 2, PSA 140.7, QED 0.35
Compound (SMILES): COCCN(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: YLGDWVSYXDXFHA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 315.3 nM (pChEMBL 6.5)
Descriptors: MW 584.03, ALogP 3.25, HBA 10, HBD 2, PSA 153.59, QED 0.34
Compound (SMILES): COCCN(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: GNPKZOTUCPEPPN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 566.98, ALogP 2.45, HBA 10, HBD 2, PSA 158.52, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ncc(CC(=O)O)s3)cc21
InChIKey: JGVWZJOQOPDRQW-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 558.42, ALogP 3.93, HBA 8, HBD 2, PSA 135.13, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIKey: PGHQMDYPFUUHMA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 218.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.37, ALogP 3.12, HBA 8, HBD 2, PSA 140.06, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)O)c1cc(C(=O)Nc2ccccc2)cc2c1OCO2
InChIKey: DLIOZUIOLXTFCA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 532.96, ALogP 4, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(C(F)F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: FMENXAWIYWJKRI-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 325.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 552.94, ALogP 4.82, HBA 6, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: OAUUYDZHCOULIO-BTJKTKAUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.92, ALogP 3.35, HBA 5, HBD 2, PSA 78.82, QED 0.51
Compound (SMILES): Cc1ccc2[nH]c(CO[C@H]3CN(c4ccc(C#N)cn4)C[C@H]3F)nc2c1
InChIKey: NVTRMAMBWJAXLX-PBHICJAKSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.39, ALogP 2.88, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: YGKGINZAHYHTNB-JLHYYAGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.41, ALogP 4.85, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: OIMRVAOKBZRYOZ-NYYWCZLTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.4, ALogP 5.5, HBA 5, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: SGOPFRYXITYBBT-NYYWCZLTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.41, ALogP 6.26, HBA 6, HBD 2, PSA 106.2, QED 0.24
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O
InChIKey: GUTYUCQVLRHHTF-MDWZMJQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.4, ALogP 5.8, HBA 4, HBD 1, PSA 76.74, QED 0.33
Compound (SMILES): NC1(C(=O)O)CC1(F)CP(=O)(O)O
InChIKey: VHMPIZVLCHCGBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGluR8 expressed in HEK293 cells assessed as induction of inositol phosphate production by HTRF assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 213.1, ALogP -0.94, HBA 3, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): NC(=O)C1CCCc2c(-c3ccc(Cl)c(Cl)c3)n[nH]c21
InChIKey: OQZPEYDZBJDMCK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.18, ALogP 3.29, HBA 2, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): Cc1nnsc1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: HBPCWQIREADORP-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.45, ALogP 3.03, HBA 8, HBD 0, PSA 94.24, QED 0.67
Compound (SMILES): CCn1c(C)nc(Cl)c1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: WHQHCNTUURQNLJ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.91, ALogP 4.05, HBA 7, HBD 0, PSA 86.28, QED 0.59
Compound (SMILES): Cn1cnc(Br)c1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: FWSXGDAINVFNNO-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.31, ALogP 3.37, HBA 7, HBD 0, PSA 86.28, QED 0.6
Compound (SMILES): Cc1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n(C)n1
InChIKey: PCBDINFYFWDEFZ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 2.91, HBA 7, HBD 0, PSA 86.28, QED 0.68
Compound (SMILES): Cc1nn(C)c(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1Cl
InChIKey: GUFUJCNKQZLDLW-OAHLLOKOSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.88, ALogP 3.56, HBA 7, HBD 0, PSA 86.28, QED 0.63
Compound (SMILES): Cc1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)no1
InChIKey: ZNKGJYXXNRUTPW-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.39, ALogP 3.17, HBA 7, HBD 0, PSA 94.49, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: DRQXQGKIDIFDMR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.95, ALogP 3.23, HBA 8, HBD 2, PSA 135.13, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: RYMUKDKHVVRTTN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.93, ALogP 3.77, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCSc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: LHGSACJLBSSDCA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519, ALogP 4.6, HBA 6, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(C2CCCCC2)n1
InChIKey: ZNWQDUBLZSIJBM-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.47, ALogP 4.25, HBA 5, HBD 0, PSA 68.46, QED 0.79
Compound (SMILES): COC1CCC(c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)CC1
InChIKey: AYAJOZKRMBDRTN-FAFZWHIHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.49, ALogP 3.87, HBA 6, HBD 0, PSA 77.69, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(C2C[C@@H]3CC[C@H]2C3)n1
InChIKey: ZXYQTBFFNMTFGT-IGEHEEHSSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.11, HBA 5, HBD 0, PSA 68.46, QED 0.78
Compound (SMILES): COC(=O)[C@H]1CCCC[C@@H]1c1nc([C@H]2CCCCN2C(=O)COc2ccccc2)no1
InChIKey: VZZOFVUOCNDWSK-GBESFXJTSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 85531.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 427.5, ALogP 3.65, HBA 7, HBD 0, PSA 94.76, QED 0.65
Compound (SMILES): CCn1cc(Sc2cc(Cl)ccc2OC)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: NUNAUHPKFIMYFI-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.97, ALogP 6.42, HBA 5, HBD 2, PSA 80.56, QED 0.32
Compound (SMILES): CCn1cc(S(=O)(=O)c2cc(Cl)ccc2OC)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: VMTUKCFGNXNXEC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 1855 nM (pChEMBL 5.730000019073486)
Descriptors: MW 512.97, ALogP 5.11, HBA 6, HBD 2, PSA 114.7, QED 0.36
Compound (SMILES): CC1(C)NC(=O)N(c2ccc(Cl)c(-c3nc([C@H]4CCCCN4C(=O)COc4ccccc4)no3)c2)C1=O
InChIKey: DUMBVTPKVSZOCF-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 21727.6 nM (pChEMBL 4.659999847412109)
Descriptors: MW 523.98, ALogP 4.36, HBA 7, HBD 1, PSA 117.87, QED 0.48
Compound (SMILES): Nc1ncc(Cl)c(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)n1
InChIKey: JPLQZXXJZAJQIO-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.85, ALogP 2.89, HBA 8, HBD 1, PSA 120.26, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(-n3cncn3)cc2)n1
InChIKey: QRGITPFGWQNYDV-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.47, ALogP 3.45, HBA 8, HBD 0, PSA 99.17, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(-n3cnnn3)cc2)n1
InChIKey: WMYBRWNUEJDGNT-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.46, ALogP 2.84, HBA 9, HBD 0, PSA 112.06, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc3[nH]cnc23)n1
InChIKey: PXIPYNYCVPWGFC-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 3.75, HBA 6, HBD 1, PSA 97.14, QED 0.55
Compound (SMILES): CC(=O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)cc1
InChIKey: PRUAYVZTRCAJTF-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.45, ALogP 4.07, HBA 6, HBD 0, PSA 85.53, QED 0.57
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cnc3ccccc3n2)n1
InChIKey: ODFMDRLUQFXIOG-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: GPQRBEMSMYFFHH-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.51, ALogP 3.27, HBA 7, HBD 0, PSA 102.6, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(Cl)nc2)n1
InChIKey: PDMNWSYRVCDVTJ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.85, ALogP 3.92, HBA 6, HBD 0, PSA 81.35, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3ncsc3c2)n1
InChIKey: YTHCTEVKCAABIK-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.49, ALogP 4.48, HBA 7, HBD 0, PSA 81.35, QED 0.47
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cc(F)c(F)cc2F)n1
InChIKey: JWHZIZHOJQOKRT-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.39, ALogP 4.29, HBA 5, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: KUFCXMWGEPFRNK-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 70966.3 nM (pChEMBL 4.150000095367432)
Descriptors: MW 432.4, ALogP 4.28, HBA 6, HBD 0, PSA 81.35, QED 0.6
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3snnc3c2)n1
InChIKey: LEYLKYWEMMCISZ-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 42619.1 nM (pChEMBL 4.369999885559082)
Descriptors: MW 421.48, ALogP 3.87, HBA 8, HBD 0, PSA 94.24, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3cccnc3n2)n1
InChIKey: HVXDVWCUEKYMNN-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3cnccc3n2)n1
InChIKey: UDFNATVZOGNEMV-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cnnc3ccccc23)n1
InChIKey: HAXWHCQECJELIW-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 89926.8 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3[nH]nnc3c2)n1
InChIKey: NWFUXRKVFUGCQW-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 3.14, HBA 7, HBD 1, PSA 110.03, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ncc(C(=O)Nc3ccccc3)cc21
InChIKey: CSYWFTPANSJANS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.91, ALogP 3.58, HBA 6, HBD 1, PSA 97.83, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DXSQSQNMVPUGHR-AWEZNQCLSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 2128.1 nM (pChEMBL 5.670000076293945)
Descriptors: MW 500.96, ALogP 4.61, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H](C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DXSQSQNMVPUGHR-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 1423.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.96, ALogP 4.61, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)N1CCOC[C@@H]1c1nc(-c2ccc3[nH]cnc3c2)no1
InChIKey: SBKNXNTYRMKELM-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.41, ALogP 2.59, HBA 7, HBD 1, PSA 106.37, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ncc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: TUJKWHFTUCQLPS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.92, ALogP 3.28, HBA 7, HBD 2, PSA 135.13, QED 0.52
Compound (SMILES): Nc1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cn1
InChIKey: JTXUPMSNFJQVKC-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 30166.3 nM (pChEMBL 4.519999980926514)
Descriptors: MW 379.42, ALogP 2.85, HBA 7, HBD 1, PSA 107.37, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3[nH]cnc3c2)n1
InChIKey: PEIHMOWIFJZZIR-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 66760 nM (pChEMBL 4.170000076293945)
Descriptors: MW 403.44, ALogP 3.75, HBA 6, HBD 1, PSA 97.14, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: BXJOIACYNKRSLC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551, ALogP 3.28, HBA 7, HBD 2, PSA 147.15, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: ZRYXDCSJRSORNB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.92, ALogP 4.19, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DBFNFKPMQGYVTI-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 28067.4 nM (pChEMBL 4.550000190734863)
Descriptors: MW 494.93, ALogP 5.69, HBA 5, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: OKWUAJNPQZHKEL-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.98, ALogP 5.08, HBA 7, HBD 2, PSA 118.06, QED 0.45