lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(Sc2cccc(Cl)c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: NLWIUUOHCPCLPL-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 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 436.92, ALogP 5.93, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): Cn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: JDMIOGKLXFMKPG-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 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 468.92, ALogP 4.62, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cnc3[nH]cnc3c2)n1
InChIKey: DFBZYVPBKLWTSY-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 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.43, ALogP 3.14, HBA 7, HBD 1, PSA 110.03, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(C#C[C@H]2CCCCN2C(=O)COc2ccccc2)c1
InChIKey: ILCLSBUUEZMURH-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 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 376.46, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CC(=O)Nc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)ccn1
InChIKey: DVBBKVBBAJFIJW-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 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.46, ALogP 3.22, HBA 7, HBD 1, PSA 110.45, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)CSc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: ADKIKFAIIOUYLJ-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 = 124.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 503.99, ALogP 4.32, HBA 7, HBD 2, PSA 108.83, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: WWGQATFYPYHRAM-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 = 59.65 nM (pChEMBL 7.21999979019165)
Descriptors: MW 502.93, ALogP 3.98, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: XPWYEYAPRZVTOU-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 = 186.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 516.96, ALogP 3.91, HBA 6, HBD 2, PSA 122.24, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COCc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: IDWORKSBLMUSAR-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 nM (pChEMBL 7.269999980926514)
Descriptors: MW 523.98, ALogP 3.37, HBA 8, HBD 2, PSA 135.13, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(C2(C(F)(F)F)CC2)n1
InChIKey: LICBEYZKEYJFCB-CQSZACIVSA-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 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 395.38, ALogP 3.8, HBA 5, HBD 0, PSA 68.46, QED 0.77
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cc(Cl)nnc2O)n1
InChIKey: WISGNCXVWCUMNG-CQSZACIVSA-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 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.84, ALogP 3.02, HBA 8, HBD 1, PSA 114.47, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3nccs3)cc21
InChIKey: CVVLZYUDGBRIJE-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 = 277.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 457.94, ALogP 5.45, HBA 6, HBD 1, PSA 80.76, QED 0.55
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)n1
InChIKey: JQTNJWBQTWQHRX-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 = 140.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.45, ALogP 2.4, HBA 7, HBD 2, PSA 134.18, QED 0.45
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3nccn3c2)no1
InChIKey: YCUOUZLXXPFGML-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 = 166.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 403.44, ALogP 3.52, HBA 7, HBD 0, PSA 85.76, QED 0.51
Compound (SMILES): O=C1COc2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIKey: FGNVSMVXBSTFCT-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 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 434.45, ALogP 3.2, HBA 7, HBD 1, PSA 106.79, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nnn(-c2ccccc2)n1
InChIKey: NPEFVQLJZKNUJI-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 363.42, ALogP 2.79, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nnn(-c2ccc(F)cc2)n1
InChIKey: OHGFFELHMRYHAC-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 = 197.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 381.41, ALogP 2.93, HBA 6, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): COc1ccc(-n2nnc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: INHQBWIKOPKMKQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.45, ALogP 2.8, HBA 7, HBD 0, PSA 82.37, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC[S+]([O-])c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: VKEOKLXXKMQLGB-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 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 535, ALogP 3.62, HBA 6, HBD 2, PSA 136.07, QED 0.46
Compound (SMILES): O=C1CNc2ccc(-c3nc([C@H]4CCCCN4C(=O)COc4ccccc4)no3)cc2N1
InChIKey: XVMSXYMYCDLVLB-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 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 433.47, ALogP 3.23, HBA 7, HBD 2, PSA 109.59, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(CCC(=O)O)cc3)cc21
InChIKey: YLPDWBPBKPLHME-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 = 174.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 530.99, ALogP 4.21, HBA 6, HBD 2, PSA 122.24, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)CS(=O)(=O)c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: JJCNKZBEXUKXJR-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 = 219.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 535.99, ALogP 3.01, HBA 8, HBD 2, PSA 142.97, QED 0.47
Compound (SMILES): O=C1COc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIKey: PGCSDTDTLCOUOY-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 = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.47, ALogP 2.94, HBA 6, HBD 2, PSA 109.44, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(F)c(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: LESDIHJDSGZJFQ-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 = 331.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 437.48, ALogP 3.7, HBA 5, HBD 2, PSA 100.21, QED 0.61
Compound (SMILES): Nc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)n1
InChIKey: PXYCKQLKOIHKCS-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 = 111.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 379.42, ALogP 2.85, HBA 7, HBD 1, PSA 107.37, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)cn1
InChIKey: YBXXVIFGZIITFW-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 = 165.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 389.42, ALogP 3.14, HBA 7, HBD 0, PSA 105.14, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc3[nH][nH]c(=O)c23)n1
InChIKey: KIHJJMPKHXZYJQ-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 = 99.8 nM (pChEMBL 7)
Descriptors: MW 419.44, ALogP 3.04, HBA 6, HBD 2, PSA 117.11, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: UCZLVGKAERKKCY-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 = 244.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 529.38, ALogP 6.34, HBA 5, HBD 2, PSA 105.17, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(CC(=O)O)c(Cl)c3)cc21
InChIKey: OYNWSASPALPOTR-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 543.4, ALogP 6.27, HBA 5, HBD 2, PSA 105.17, QED 0.36
Compound (SMILES): Nc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)ccn1
InChIKey: RJWUWXCZZGCGJU-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 = 109.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.42, ALogP 2.85, HBA 7, HBD 1, PSA 107.37, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: BMAPTMIYKBKZEC-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 = 146.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 508.96, ALogP 5.62, HBA 5, HBD 2, PSA 105.17, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(F)cc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: ZCUSGSRAQJKSMS-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 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.48, ALogP 3.7, HBA 5, HBD 2, PSA 100.21, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)ccc1F
InChIKey: SSGWQCRERAHADT-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 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.48, ALogP 3.7, HBA 5, HBD 2, PSA 100.21, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(F)cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: NQQTVSYLGFTXEC-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 = 122.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 438.46, ALogP 3.97, HBA 6, HBD 1, PSA 97.56, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)ccc1F
InChIKey: NATZHBVCVKMXCM-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 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.46, ALogP 3.97, HBA 6, HBD 1, PSA 97.56, QED 0.63
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: FOYNBOGOQWMKRA-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 = 223.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 500.5, ALogP 3.68, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCOc3ccc(C(=O)Nc4nc(CC(=O)O)cs4)cc32)c1
InChIKey: ZBDRBXLUQSZHNA-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 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 473.53, ALogP 2.92, HBA 7, HBD 2, PSA 125.9, QED 0.56
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CCO3)n1
InChIKey: VFNOEOWWOQMYEZ-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 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 493.95, ALogP 3.26, HBA 7, HBD 2, PSA 125.9, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCOc3ccc(C(=O)Nc4nc(CC(=O)O)cs4)cc32)c1
InChIKey: ZNCZZVPQSPEHFH-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 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.56, ALogP 3.23, HBA 7, HBD 2, PSA 125.9, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(CC(=O)O)cc3)cc21
InChIKey: IJQVXQBLLSMQKR-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 = 387.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 514.99, ALogP 4.37, HBA 5, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)n1ccc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: KKJVVJPCCIQDRK-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 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 498.94, ALogP 4.42, HBA 6, HBD 2, PSA 114.7, QED 0.39
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)n1ccc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: AWEQSISGEXLRKJ-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 = 202.6 nM (pChEMBL 6.690000057220459)
Descriptors: MW 478.53, ALogP 4.07, HBA 6, HBD 2, PSA 114.7, QED 0.41
Compound (SMILES): Nc1ccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cn1
InChIKey: WANYHLKBCOKPQO-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 = 286.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 378.44, ALogP 2.58, HBA 6, HBD 2, PSA 110.02, QED 0.71
Compound (SMILES): Cl.Nc1ccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cn1
InChIKey: DUQAVGSPCDXBFP-PKLMIRHRSA-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 = 325.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 378.44, ALogP 2.58, HBA 6, HBD 2, PSA 110.02, QED 0.71
Compound (SMILES): Cn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cc(C(=O)Nc3nc(CC(=O)O)cs3)ccc21
InChIKey: UXLQUNFCUGTEIN-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 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 489.96, ALogP 4, HBA 7, HBD 2, PSA 118.36, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2ccc3ccc(C(=O)Nc4ccc(CC(=O)O)cc4)cc32)c1
InChIKey: SIJNVSUMUVFRMN-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 = 152.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.53, ALogP 4.37, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2ccc3ccn(S(=O)(=O)c4cccc(Cl)c4)c3c2)cc1
InChIKey: XSEKCDWDKMRBBZ-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 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.92, ALogP 4.41, HBA 5, HBD 2, PSA 105.47, QED 0.44
Compound (SMILES): CC(=O)NCc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: VHQHVAVQTHELIQ-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 = 190.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.51, ALogP 3.24, HBA 5, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: URNMEIVAHNHFQB-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.54, ALogP 3.63, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCc3ccc(C(=O)Nc4ccc(CC(=O)O)cc4)cc32)c1
InChIKey: DVQMICAQNACCIH-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 = 186.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 464.54, ALogP 3.93, HBA 4, HBD 2, PSA 103.78, QED 0.58
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CC3)cc1
InChIKey: KXDXSDCZQASYEW-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 = 125.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.93, ALogP 3.97, HBA 4, HBD 2, PSA 103.78, QED 0.57
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCc2ccccc2C1
InChIKey: CJQMUNJPWNNVDR-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 = 252.35 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.47, ALogP 3.03, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1CCCCN1C(=O)COc1ccccc1
InChIKey: XFTRMWRAPFMOTC-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 352.43, ALogP 2.76, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H]1CCCCN1C(=O)COc1ccccc1
InChIKey: PNSTZORQSPBHNA-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 6843.1 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.46, ALogP 3.11, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1nc([C@H]2CCCCN2C(=O)COc2ccccc2)no1
InChIKey: FFMXTAUINWZRID-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 = 282.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.45, ALogP 2.68, HBA 6, HBD 0, PSA 88.77, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nnc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: JCWZPTJFONKFSS-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 = 122.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 441.51, ALogP 2.2, HBA 8, HBD 0, PSA 107.28, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc([N+](=O)[O-])s2)no1
InChIKey: YKJURUDIGXXHML-CQSZACIVSA-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 nM (pChEMBL 6.650000095367432)
Descriptors: MW 414.44, ALogP 3.84, HBA 8, HBD 0, PSA 111.6, QED 0.44
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc([N+](=O)[O-])o2)no1
InChIKey: GYKDBBIHDPMNTF-CQSZACIVSA-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 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.38, ALogP 3.37, HBA 8, HBD 0, PSA 124.74, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccs2)n[nH]1
InChIKey: BMXNUAVEHWWUDM-OAHLLOKOSA-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 = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 368.46, ALogP 3.67, HBA 5, HBD 1, PSA 71.11, QED 0.75
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccc2F)n[nH]1
InChIKey: WZDPAQYWRFQLKY-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 = 105.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.42, ALogP 3.74, HBA 4, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)n[nH]1
InChIKey: DDEPBISFIIIVNC-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 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 380.42, ALogP 3.74, HBA 4, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(F)c(F)c2)n[nH]1
InChIKey: KFHKQMSJDBROQF-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 = 238.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.41, ALogP 3.88, HBA 4, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): COc1ccc(-c2noc([C@H]3CCCCN3C(=O)C#Cc3ccccc3)n2)cc1
InChIKey: MAVRUTXMOXAJTR-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 = 288.15 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.44, ALogP 3.85, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: MRGASHUHZSZKCI-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 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.93, ALogP 3.64, HBA 6, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): N#Cc1ccc(C#C[C@H]2CCCCN2C(=O)COc2ccccc2)cc1
InChIKey: WCMQEUODHFOLQL-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 = 164.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 344.41, ALogP 3.37, HBA 3, HBD 0, PSA 53.33, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C#C[C@H]2CCCCN2C(=O)COc2ccccc2)cc1
InChIKey: GUZJSGNTSHJWOD-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 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 398.48, ALogP 2.15, HBA 4, HBD 1, PSA 89.7, QED 0.8
Compound (SMILES): O=C1COc2cc(C#C[C@H]3CCCCN3C(=O)COc3ccccc3)ccc2N1
InChIKey: YGEAUBQKGPCBLL-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 = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 390.44, ALogP 2.83, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nnn(-c2ccc3[nH]ccc3c2)n1
InChIKey: GONOHCCOOJHZBM-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 = 130.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.46, ALogP 3.28, HBA 6, HBD 1, PSA 88.93, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(-n2nnc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: PXPIOLGOTQAZEA-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 = 107.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 420.47, ALogP 2.75, HBA 7, HBD 1, PSA 102.24, QED 0.66
Compound (SMILES): NC(=O)c1ccc(C#C[C@H]2CCCCN2C(=O)COc2ccccc2)cc1
InChIKey: SHBMFRUTVQHTRR-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 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 362.43, ALogP 2.6, HBA 3, HBD 1, PSA 72.63, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1Cc1cn(C)c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc12
InChIKey: VSGZJDFQTRVFOX-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 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 469.95, ALogP 4.77, HBA 6, HBD 2, PSA 93.45, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1Cc1cn(C)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc12
InChIKey: NPSGQUNDXGJKSF-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 462.93, ALogP 5.31, HBA 4, HBD 2, PSA 80.56, QED 0.39
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc(-n3cn[nH]c3=O)c2)n1
InChIKey: LNDHZYGJACNFLI-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 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.47, ALogP 2.74, HBA 8, HBD 1, PSA 119.14, QED 0.48
Compound (SMILES): O=C1CN(c2cccc(-c3nc([C@H]4CCCCN4C(=O)COc4ccccc4)no3)c2)C(=O)N1
InChIKey: KFZGDAFCXKHTTK-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 = 65.1 nM (pChEMBL 7.190000057220459)
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]1c1noc(-c2cccc(N3CCCS3(=O)=O)c2)n1
InChIKey: QNWKIUZOPWOADR-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.56, ALogP 3.41, HBA 7, HBD 0, PSA 105.84, QED 0.53
Compound (SMILES): O=C1CCCN1c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: BYKFWPYOHPDXQS-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 = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.51, ALogP 4, HBA 6, HBD 0, PSA 88.77, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(C)cc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: PTEIJZVMBQCMSJ-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 = 272.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 530.99, ALogP 4.12, HBA 6, HBD 2, PSA 122.24, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(C)cc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: OZILQBAAYIHLBS-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 516.96, ALogP 4.08, HBA 6, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(C)cc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: WNSBYLMAWNHBNY-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 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 538, ALogP 3.58, HBA 8, HBD 2, PSA 135.13, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1Cc1cn(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: ZXMFTAJQHQZLBL-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 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.91, ALogP 5.38, HBA 4, HBD 2, PSA 80.56, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(C)cc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: NAIWJTHZXZGIBZ-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 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.98, ALogP 3.54, HBA 8, HBD 2, PSA 135.13, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccc(Oc3ccc(CC(=O)O)cc3)cc21
InChIKey: VTFFOPLXRUPSNW-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 487.96, ALogP 4.91, HBA 5, HBD 1, PSA 93.14, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1C#Cc1ccc2[nH]cnc2c1
InChIKey: XACCVDUBEQEXBQ-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 = 129.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.43, ALogP 3.37, HBA 3, HBD 1, PSA 58.22, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1N(CCS(=O)O)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: FHOZQMWMWFLNDW-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 = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 611.09, ALogP 4.04, HBA 7, HBD 3, PSA 159.54, QED 0.24
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=O)O)c(F)c2)cc1N(CCS(=O)O)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: WKXGKFQQSZDQLK-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 = 145.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 615.06, ALogP 4.25, HBA 7, HBD 3, PSA 159.54, QED 0.25
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: ZIGMHTYHYYALMS-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 480.9, ALogP 4.88, HBA 5, HBD 2, PSA 105.17, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1Cc1c[nH]c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc12
InChIKey: NVCZPWONEXDQIL-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 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 455.92, ALogP 4.76, HBA 5, HBD 3, PSA 104.31, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1Cc1c[nH]c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc12
InChIKey: BQCDWYLARQNORM-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 = 180.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 448.91, ALogP 5.3, HBA 3, HBD 3, PSA 91.42, QED 0.36
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCc2cccc(Cl)c2C1
InChIKey: TWWFYTLGTWSLMC-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 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 412.92, ALogP 3.68, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCc2c(Cl)cccc2C1
InChIKey: MTNANRCVFALBNE-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 = 224.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.92, ALogP 3.68, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1cccc2c1CCN(C(=O)[C@H]1CCCCN1C(=O)COc1ccccc1)C2
InChIKey: UOPIVGQPQDAOOG-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 = 219.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 408.5, ALogP 3.04, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CN(C(=O)[C@H]1CCCCN1C(=O)COc1ccccc1)CC2
InChIKey: CHXZVTUIDRWHHN-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 45628.3 nM (pChEMBL 4.340000152587891)
Descriptors: MW 457.55, ALogP 1.68, HBA 5, HBD 1, PSA 110.01, QED 0.73
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIKey: ZAUUTSFQZUXSBI-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 2849.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.47, ALogP 2.94, HBA 5, HBD 0, PSA 92.99, QED 0.54
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(Cl)cc2C1
InChIKey: BPUZFDYCPLPMLS-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 = 335.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.89, ALogP 3.64, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CN1CCN(c2cc3c(cc2Cl)CN(C(=O)[C@H]2CCCCN2C(=O)COc2ccccc2)C3)CC1
InChIKey: CWAHFNBQJJRHRL-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 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 497.04, ALogP 3.39, HBA 5, HBD 0, PSA 56.33, QED 0.63
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2cc(Cl)c(N3CCOCC3)cc2C1
InChIKey: CBLZKQPRBFGMHQ-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 = 144.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 484, ALogP 3.48, HBA 5, HBD 0, PSA 62.32, QED 0.65
Compound (SMILES): CCOc1ccc2c(c1)CN(C(=O)[C@H]1CCCCN1C(=O)COc1ccccc1)C2
InChIKey: ZQWHMVDNUNNIFV-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 = 161.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 408.5, ALogP 3.39, HBA 4, HBD 0, PSA 59.08, QED 0.74
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(C3CCOCC3)cc2C1
InChIKey: WFOIMIYFDUZNQI-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 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.56, ALogP 3.88, HBA 4, HBD 0, PSA 59.08, QED 0.7
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(OCC3CC3)cc2C1
InChIKey: VPHXMEXTUVXQKV-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 = 259.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 434.54, ALogP 3.78, HBA 4, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(C3CCOC3)cc2C1
InChIKey: BQKXLNBWWATGRI-MQNHUJCZSA-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 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.54, ALogP 3.49, HBA 4, HBD 0, PSA 59.08, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OCc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: VPSQYXDGXNBISO-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 = 131.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 487.92, ALogP 4.34, HBA 7, HBD 2, PSA 118.06, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc(-n3cc[nH]c3=O)c2)n1
InChIKey: SCEBBRFHMUZVCJ-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 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.48, ALogP 3.35, HBA 7, HBD 1, PSA 106.25, QED 0.49
Compound (SMILES): O=C(c1nc([C@H]2CCCCN2C(=O)COc2ccccc2)no1)N1CCOCC1
InChIKey: AQIZUPVZZHLQSA-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 400.44, ALogP 1.67, HBA 7, HBD 0, PSA 98, QED 0.75
Compound (SMILES): O=C(c1nc([C@H]2CCCCN2C(=O)COc2ccccc2)no1)N1CCC(c2ccncc2)C1
InChIKey: XQYPPZSKJDCKSR-VGAJERRHSA-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 461.52, ALogP 3.23, HBA 7, HBD 0, PSA 101.66, QED 0.56
Compound (SMILES): Cn1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)n1
InChIKey: XHDUNVAFUXAZFO-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 = 156.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 367.41, ALogP 2.6, HBA 7, HBD 0, PSA 86.28, QED 0.69
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cc[nH]n2)n1
InChIKey: VEMPMCCILDQLIZ-OAHLLOKOSA-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 = 221.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.38, ALogP 2.59, HBA 6, HBD 1, PSA 97.14, QED 0.76
Compound (SMILES): Cc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)no1
InChIKey: XJESLIILLVOOFA-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 = 166.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 368.39, ALogP 3.17, HBA 7, HBD 0, PSA 94.49, QED 0.68
Compound (SMILES): Cc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)n(C)n1
InChIKey: RRRBISGEVSJFGC-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 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 381.44, ALogP 2.91, HBA 7, HBD 0, PSA 86.28, QED 0.68
Compound (SMILES): Cc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)[nH]n1
InChIKey: ZMZDYRYLCXDKSP-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.41, ALogP 2.9, HBA 6, HBD 1, PSA 97.14, QED 0.74
Compound (SMILES): Cc1cc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)on1
InChIKey: DHUBPWWKXOFWPD-OAHLLOKOSA-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 = 115.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 368.39, ALogP 3.17, HBA 7, HBD 0, PSA 94.49, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cc([N+](=O)[O-])[nH]n2)n1
InChIKey: BJZQKPLQOAJAKF-CQSZACIVSA-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 = 140.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.38, ALogP 2.5, HBA 8, HBD 1, PSA 140.28, QED 0.49
Compound (SMILES): O=C1Nc2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2CO1
InChIKey: JOOXWGNJGULTEL-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 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 434.45, ALogP 3.93, HBA 7, HBD 1, PSA 106.79, QED 0.65
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCc3ccc(C(=O)Nc4nc(CC(=O)O)cs4)cc32)c1
InChIKey: OCMFYZZWDUYVDZ-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 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 471.56, ALogP 3.39, HBA 6, HBD 2, PSA 116.67, QED 0.57
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CC3)n1
InChIKey: XBKDCGLGPRDEBK-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 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 477.95, ALogP 3.43, HBA 6, HBD 2, PSA 116.67, QED 0.56