lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ncc(CC(=O)O)s3)cc21
InChIKey: FSTZWHGPIRPCHD-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 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 523.98, ALogP 3.27, HBA 8, HBD 2, PSA 135.13, QED 0.48
Compound (SMILES): O=C1Nc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2CO1
InChIKey: ROCXEABZRCMOOU-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 = 222.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 433.47, ALogP 3.67, HBA 6, HBD 2, PSA 109.44, QED 0.64
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)CS3(=O)=O)cc1
InChIKey: PBIVYXFGNSDCKX-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 = 229.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.92, ALogP 3.61, HBA 5, HBD 2, PSA 120.85, QED 0.57
Compound (SMILES): O=C1NCc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIKey: QPDWSFSZLFQLSM-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 = 191.9 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.48, ALogP 3.24, HBA 5, HBD 3, PSA 112.24, QED 0.57
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(N3CCCS3(=O)=O)c2)no1
InChIKey: GMQHBPYCZMYMKF-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 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.56, ALogP 3.41, HBA 7, HBD 0, PSA 105.84, QED 0.53
Compound (SMILES): O=C1CCCN1c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: XDCXRUYDNMXOLS-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 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.51, ALogP 4, HBA 6, HBD 0, PSA 88.77, QED 0.57
Compound (SMILES): O=C1CN(c2cccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)c2)C(=O)N1
InChIKey: GWFQKKRJZXYXFE-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 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.48, ALogP 2.93, HBA 7, HBD 1, PSA 117.87, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(-n3cn[nH]c3=O)c2)no1
InChIKey: RCRGFVILDBSXOX-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 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.47, ALogP 2.74, HBA 8, HBD 1, PSA 119.14, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)N1CCC(n2c(COc3ccccc3)nc3cc(F)ccc32)CC1
InChIKey: BMMPITXDNQXWMB-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 = 44438.9 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.52, ALogP 5, HBA 5, HBD 0, PSA 56.59, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: VMWJPVPOSSECPW-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 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 568.99, ALogP 3.42, HBA 7, HBD 2, PSA 147.15, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCSc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: VGAFNMYGORGSKQ-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 536.99, ALogP 4.74, HBA 6, HBD 2, PSA 113.01, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCSc2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: PPSVGABGEBXBNH-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 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 553.45, ALogP 5.25, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)c2ccccc21)Nc1ccc(C(=O)O)cc1
InChIKey: WDWBBOKIFZXNOY-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 = 473.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.41, ALogP 4.65, HBA 3, HBD 2, PSA 71.33, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: NSOIGTFYBWOKOH-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 = 204.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 585.44, ALogP 3.94, HBA 7, HBD 2, PSA 147.15, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(-c2noc([C@H]3CCCCN3C(=O)C#Cc3ccccc3)n2)cc1C(F)(F)F
InChIKey: NPSQTQNOQLSKEZ-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 = 260.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.46, ALogP 4.82, HBA 5, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): CN(C)C(=O)CCC(=O)Nc1cc(F)cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: SQNYOFKIXSKKMV-JOCHJYFZSA-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 = 110.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.57, ALogP 3.82, HBA 7, HBD 1, PSA 117.87, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1Cn1cc(C(=O)O)c2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: XSMUKAJXQAAYIU-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 = 99.6 nM (pChEMBL 7)
Descriptors: MW 434.88, ALogP 5.3, HBA 4, HBD 2, PSA 80.56, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC[S+]([O-])c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: NGUCAEKSKKHOCR-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 = 219.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.03, ALogP 3.54, HBA 6, HBD 2, PSA 136.07, QED 0.43
Compound (SMILES): O=C1CCC(=O)N1c1cc(F)cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: SFULTYNWAMXJLI-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 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 478.48, ALogP 3.66, HBA 7, HBD 0, PSA 105.84, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cccc(C(=O)Nc2nc(CC(=O)O)cs2)c1
InChIKey: ZIRLSDURNFSHLL-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 495.97, ALogP 3.51, HBA 7, HBD 2, PSA 125.9, QED 0.49
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: RLOGEROTDNGCAN-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 = 238.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.5, ALogP 2.19, HBA 5, HBD 0, PSA 65.98, QED 0.76
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCN(c2ncccn2)CC1
InChIKey: VNNYMCLQTVHLSV-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 = 167.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 409.49, ALogP 1.59, HBA 6, HBD 0, PSA 78.87, QED 0.75
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: JCUJABGOJSYANN-JOCHJYFZSA-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 = 198.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.4, ALogP 4.1, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JFUMDKQHPYBTQG-JOCHJYFZSA-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 = 151.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.96, ALogP 3.45, HBA 4, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): Cc1ccnc(N2CCN(C(=O)[C@H]3CCCCN3C(=O)COc3ccccc3)CC2)c1
InChIKey: REAFXPAESMCULE-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 = 124.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 422.53, ALogP 2.5, HBA 5, HBD 0, PSA 65.98, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1Cn1ccc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: RCGCRWKYRQCYBX-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 = 169.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.92, ALogP 4.69, HBA 6, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: DJTMMTOPGRVECY-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 = 1383.5 nM (pChEMBL 5.860000133514404)
Descriptors: MW 412.94, ALogP 5.6, HBA 4, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): CCOC(=O)C1CN(S(=O)(=O)c2cc(Cl)ccc2OC)c2cc(C(=O)Nc3cccc(F)c3)ccc2O1
InChIKey: HSYMGYSIAUPNSP-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 = 220.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 548.98, ALogP 4.26, HBA 7, HBD 1, PSA 111.24, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1nn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: FIZLHWBSPGYJGV-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 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.93, ALogP 4.02, HBA 7, HBD 2, PSA 127.59, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc2nn1C
InChIKey: GPKORHJJXKJLJP-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 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 499.93, ALogP 4.02, HBA 7, HBD 2, PSA 127.59, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3ccccc3F)cc21
InChIKey: RBJBRWWFOJDQNL-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 = 218.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3ccc(F)cc3)cc21
InChIKey: HNWDNYLWGLTITK-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 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1nn(C)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: DUJFHGSPJPSTFF-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 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 455.92, ALogP 4.32, HBA 6, HBD 1, PSA 90.29, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1c2cc(C(=O)Nc3ccccc3)ccc2nn1C
InChIKey: DGAVQABCVNZJFT-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 = 162.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 455.92, ALogP 4.32, HBA 6, HBD 1, PSA 90.29, QED 0.48
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CCS3(=O)=O)cc1
InChIKey: CXZNGDWRFRSXRB-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 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 520.97, ALogP 3.27, HBA 6, HBD 2, PSA 137.92, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCS(=O)(=O)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1
InChIKey: BUOGZYOUILUACF-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.58, ALogP 3.24, HBA 6, HBD 2, PSA 137.92, QED 0.53
Compound (SMILES): O=C1CN(c2cccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)c2)C(=O)N1
InChIKey: MZKXDZVFHYRZJO-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 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.49, ALogP 2.66, HBA 6, HBD 2, PSA 120.52, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1n[nH]c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: YTXBIRNKJJUDBQ-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 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 441.9, ALogP 4.31, HBA 5, HBD 2, PSA 101.15, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1nn(C)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc12
InChIKey: ZQKMZODAMDPSTM-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 = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 513.96, ALogP 3.95, HBA 7, HBD 2, PSA 127.59, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCSc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1
InChIKey: IYLIEMKVPJXZDH-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 482.58, ALogP 4.55, HBA 5, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CCS3)cc1
InChIKey: AYIULRPSEPEJLK-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 = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 488.97, ALogP 4.59, HBA 5, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CC[S+]3[O-])cc1
InChIKey: OWWUPKSMZWDPTF-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 = 130.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 504.97, ALogP 3.61, HBA 5, HBD 2, PSA 126.84, QED 0.51
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CC[S+]([O-])c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1
InChIKey: AAWUFMNLYZZSJH-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 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.58, ALogP 3.57, HBA 5, HBD 2, PSA 126.84, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)C2(CC2)c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: UMBWCBQTKWUPFQ-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 = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 497.96, ALogP 4.26, HBA 6, HBD 2, PSA 108.83, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1CCC(=O)O
InChIKey: YQALJFRJODOYIE-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 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 488.95, ALogP 4.42, HBA 5, HBD 3, PSA 121.8, QED 0.41
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2cc(F)c(OC3CCOCC3)cc2C1
InChIKey: YKXIAMKKFPRROD-XMMPIXPASA-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 = 210.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.55, ALogP 3.69, HBA 5, HBD 0, PSA 68.31, QED 0.63
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2cc(F)c(N3CCOCC3)cc2C1
InChIKey: DAXDNDQBTLSTLY-HSZRJFAPSA-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 467.54, ALogP 2.96, HBA 5, HBD 0, PSA 62.32, QED 0.68
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(OC3CCOCC3)cc2C1
InChIKey: SBDJEVIRNIKCON-RUZDIDTESA-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 = 103.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 464.56, ALogP 3.55, HBA 5, HBD 0, PSA 68.31, QED 0.65
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(O[C@@H]3CCOC3)cc2C1
InChIKey: DAQXVZHMMCPNML-DNQXCXABSA-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 450.54, ALogP 3.16, HBA 5, HBD 0, PSA 68.31, QED 0.68
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(O[C@H]3CCOC3)cc2C1
InChIKey: DAQXVZHMMCPNML-BJKOFHAPSA-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 = 118.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 450.54, ALogP 3.16, HBA 5, HBD 0, PSA 68.31, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccc2)cs1
InChIKey: LPQRFRDJNVAWRA-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 = 267.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.5, ALogP 4.94, HBA 4, HBD 0, PSA 42.43, QED 0.63
Compound (SMILES): O=C(O)c1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: CMHUFYBMYCLBNW-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 = 129.2 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.51, ALogP 4.64, HBA 5, HBD 1, PSA 79.73, QED 0.63
Compound (SMILES): O=C(O)c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: COZAMSMQQJIXFT-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 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 422.51, ALogP 4.64, HBA 5, HBD 1, PSA 79.73, QED 0.63
Compound (SMILES): O=C([O-])c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.[Na+]
InChIKey: MOSOFKKSSVFHKG-VEIFNGETSA-M
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 19.65 nM (pChEMBL 7.710000038146973)
Descriptors: MW 422.51, ALogP 4.64, HBA 5, HBD 1, PSA 79.73, QED 0.63
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccnc2)cs1
InChIKey: HPVZRIKZJLDUBC-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1-c1csc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: KLKTWCJBGSOECN-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 = 247.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 442.97, ALogP 5.6, HBA 5, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccncc2)cs1
InChIKey: FVCMRTFFQRLDFL-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)C2(CC2)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: YHZQDRWNYAOOEG-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 = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 476.92, ALogP 4.88, HBA 4, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1c[nH]c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: DVUOBYHDRNNVRL-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 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 440.91, ALogP 4.92, HBA 4, HBD 2, PSA 88.26, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1CCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: HBERWFGHPLUBCX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.9, ALogP 4.62, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CC(N)=O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: KJOZYVIMJFAVAN-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 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 497.96, ALogP 3.87, HBA 6, HBD 2, PSA 120.49, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CC(=O)O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: AMGXWMAYTPNYDQ-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 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 498.94, ALogP 4.47, HBA 6, HBD 2, PSA 114.7, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CCC(=O)O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: AJANJGKVPWLHSL-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.97, ALogP 4.86, HBA 6, HBD 2, PSA 114.7, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1[S+]([O-])c1c[nH]c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: FWCZTAVRUUWLBW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.91, ALogP 5.25, HBA 3, HBD 2, PSA 77.18, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1CN(C(=O)C(C)C)c1cc(C(=O)Nc2nc(CC(=O)O)cs2)ccc1Cl
InChIKey: CPUBBBMGPJDLMI-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 = 236.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 536.44, ALogP 5.53, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2c(C)cc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: GYDPKHXPGFTSDC-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 = 210.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 514.99, ALogP 4.29, HBA 5, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2c(C)cc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: AZYTVKADYFLWQB-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 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 522, ALogP 3.74, HBA 7, HBD 2, PSA 125.9, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCCCc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: JPWIEHOGCFFYRQ-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 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 536.03, ALogP 4.22, HBA 7, HBD 2, PSA 125.9, QED 0.46
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: MHKGSTKSSIONSS-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 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 501.59, ALogP 3.48, HBA 7, HBD 2, PSA 125.9, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1/C=C/C(=O)O
InChIKey: GCOZSBWIAFKZQX-FMIVXFBMSA-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 = 136.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 486.93, ALogP 4.5, HBA 5, HBD 3, PSA 121.8, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIKey: SCEXJIWXZQCHQB-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 = 135.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 492.9, ALogP 2.43, HBA 8, HBD 2, PSA 140.06, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2
InChIKey: JUJRMDZBUGOSTC-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 = 51.5 nM (pChEMBL 7.289999961853027)
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)Nc2ccc(C(=O)O)cc2)cc2c1OCCO2
InChIKey: AIYTYTJQWAVDKR-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 = 218.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 532.96, ALogP 3.9, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCCO2
InChIKey: DJWVYXYXJFWWQZ-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 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 554, ALogP 3.28, HBA 9, HBD 2, PSA 144.36, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CSC)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: BKMXUQWYNXFYSK-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 = 187.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 501.03, ALogP 5.71, HBA 6, HBD 1, PSA 77.4, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc2c1OCO2
InChIKey: QCAIATYUPWBWBC-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 = 133.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 518.93, ALogP 3.85, HBA 7, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CCCC(=O)O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: POMUHZKFRFXXJO-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 = 15.15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 527, ALogP 5.25, HBA 6, HBD 2, PSA 114.7, QED 0.31
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CCO)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: NCWONHRTAACBPJ-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 = 43.85 nM (pChEMBL 7.360000133514404)
Descriptors: MW 484.96, ALogP 4.38, HBA 6, HBD 2, PSA 97.63, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CCCO)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: UCTOSKYSRZCOBW-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 498.99, ALogP 4.77, HBA 6, HBD 2, PSA 97.63, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1cn(CS(C)(=O)=O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: IGJWPRADFYIFEG-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 = 111.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 533.03, ALogP 4.39, HBA 7, HBD 1, PSA 111.54, QED 0.38
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H](C(=O)O)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: MRGASHUHZSZKCI-FQEVSTJZSA-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 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.93, ALogP 3.64, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C(=O)O)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: MRGASHUHZSZKCI-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 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 502.93, ALogP 3.64, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIKey: OLHXVXIIZXIVFH-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 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 490.93, ALogP 2.63, HBA 7, HBD 2, PSA 130.83, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1nn(CC(=O)O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: NSHLTXCVINMXAE-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 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 499.93, ALogP 3.87, HBA 7, HBD 2, PSA 127.59, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1nn(CCC(=O)O)c2ccc(C(=O)Nc3ccccc3)cc12
InChIKey: XXETWHKBTUWLQK-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 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 513.96, ALogP 4.26, HBA 7, HBD 2, PSA 127.59, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIKey: NBZDTJGOTQUVAC-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 506.92, ALogP 2.47, HBA 8, HBD 2, PSA 140.06, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1nn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc12
InChIKey: KRRWQSJRPVXWCX-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 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 534.38, ALogP 4.67, HBA 7, HBD 2, PSA 127.59, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2n[nH]c3ccc(C(=O)Nc4ccccc4)cc23)c1
InChIKey: YEVDWRJNLWOYSN-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 405.48, ALogP 4.26, HBA 4, HBD 2, PSA 91.92, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2nn(CC(=O)O)c3ccc(C(=O)Nc4ccccc4)cc23)c1
InChIKey: DIASYCYUIVCXKK-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 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 118.36, QED 0.45
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2nn(CCC(=O)O)c3ccc(C(=O)Nc4ccccc4)cc23)c1
InChIKey: GULCGVXWRSHQRM-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.54, ALogP 4.21, HBA 6, HBD 2, PSA 118.36, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2n[nH]c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc23)c1
InChIKey: UKESESCPFXDHLN-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 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 449.49, ALogP 3.96, HBA 5, HBD 3, PSA 129.22, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2nn(C)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc23)c1
InChIKey: WIGCXEHYECGMJM-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 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 463.52, ALogP 3.97, HBA 6, HBD 2, PSA 118.36, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Cc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: RJUPEMVWYXHOMS-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 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.96, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Cc1cc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n(C)n1
InChIKey: XICJCDGEJSUKCI-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 = 511.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 380.45, ALogP 2.65, HBA 6, HBD 1, PSA 88.93, QED 0.74
Compound (SMILES): O=C(O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)c1
InChIKey: LYRSLKXGTGAITP-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 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.51, ALogP 4.64, HBA 5, HBD 1, PSA 79.73, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: BEOGUFGMUFJKJR-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 = 140.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.59, ALogP 4.35, HBA 6, HBD 0, PSA 76.57, QED 0.55
Compound (SMILES): COC(=O)c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n1
InChIKey: RYOHLMHLHSGVEP-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 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 437.52, ALogP 4.12, HBA 7, HBD 0, PSA 81.62, QED 0.54
Compound (SMILES): O=C1Cc2cc(-c3csc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)ccc2N1
InChIKey: PTQCXGJMSZCDQW-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 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 433.53, ALogP 4.44, HBA 5, HBD 1, PSA 71.53, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: XDDLUKKQWPIFMZ-JOCHJYFZSA-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 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 435.55, ALogP 4.9, HBA 5, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(O)cc2)cs1
InChIKey: LHGZCIQTHRRGMJ-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 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.5, ALogP 4.65, HBA 5, HBD 1, PSA 62.66, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: VXSBWVSQPKPQMR-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 = 133.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.51, ALogP 4.67, HBA 6, HBD 0, PSA 60.89, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: YJGXHNXYHSBYDO-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 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 403.51, ALogP 4.81, HBA 5, HBD 0, PSA 66.22, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: ZNMMBZHPEMZRNC-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.51, ALogP 4.81, HBA 5, HBD 0, PSA 66.22, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)nc2)cs1
InChIKey: CMFXZVMCJZPDBH-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.93, ALogP 4.99, HBA 5, HBD 0, PSA 55.32, QED 0.55
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Br)s2)cs1
InChIKey: JPERMPKPWQPJBP-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 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.42, ALogP 5.77, HBA 5, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): O=C(O)c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n1
InChIKey: CJFFGATUESSIRW-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 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 423.49, ALogP 4.04, HBA 6, HBD 1, PSA 92.62, QED 0.64
Compound (SMILES): NC(=O)c1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: BOAJFRPORILFEL-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 = 239.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.52, ALogP 4.04, HBA 5, HBD 1, PSA 85.52, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIKey: JYLJLCYOMKXDOT-JOCHJYFZSA-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 = 164.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 435.55, ALogP 4.9, HBA 5, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): O=C(COc1ccccc1)NS(=O)(=O)Cc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1
InChIKey: VDXQKXRNQCIGCM-MUUNZHRXSA-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 605.74, ALogP 4.97, HBA 8, HBD 1, PSA 114.9, QED 0.26
Compound (SMILES): O=C(COc1ccccc1)OCc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)ccn1
InChIKey: FNYUKZIQSAXWAZ-HHHXNRCGSA-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 = 502.6 nM (pChEMBL 6.300000190734863)
Descriptors: MW 543.65, ALogP 5.46, HBA 8, HBD 0, PSA 90.85, QED 0.25
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2n[nH]c3ccccc23)n1
InChIKey: PQGIBCBRNQMWHR-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.52, ALogP 4.82, HBA 5, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: RDAVNELCVURVQQ-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 = 312.5 nM (pChEMBL 6.5)
Descriptors: MW 447.48, ALogP 5.36, HBA 5, HBD 0, PSA 55.32, QED 0.53
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc(-c2ccc(C(F)(F)F)cn2)n1
InChIKey: GMUOPGMWJPEKSD-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 = 934.6 nM (pChEMBL 6.03000020980835)
Descriptors: MW 447.48, ALogP 5.36, HBA 5, HBD 0, PSA 55.32, QED 0.53