lovingscience/chembl-v37-raw-activities huggingface dataset:
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 375.4 nM (pChEMBL 6.429999828338623)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 131.1 nM (pChEMBL 6.880000114440918)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 146.2 nM (pChEMBL 6.829999923706055)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 101.8 nM (pChEMBL 6.989999771118164)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 658.2 nM (pChEMBL 6.179999828338623)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 82.8 nM (pChEMBL 7.079999923706055)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 118.4 nM (pChEMBL 6.929999828338623)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 865.1 nM (pChEMBL 6.059999942779541)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 759.3 nM (pChEMBL 6.119999885559082)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 151.4 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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 86.2 nM (pChEMBL 7.059999942779541)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 427.8 nM (pChEMBL 6.369999885559082)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 174.1 nM (pChEMBL 6.760000228881836)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 133.4 nM (pChEMBL 6.880000114440918)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 595.9 nM (pChEMBL 6.21999979019165)
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 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 2547.2 nM (pChEMBL 5.590000152587891)
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 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 1942.1 nM (pChEMBL 5.710000038146973)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 936.1 nM (pChEMBL 6.03000020980835)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 376.1 nM (pChEMBL 6.420000076293945)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 296.6 nM (pChEMBL 6.53000020980835)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 565.1 nM (pChEMBL 6.25)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 186.9 nM (pChEMBL 6.730000019073486)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 249.7 nM (pChEMBL 6.599999904632568)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 597.5 nM (pChEMBL 6.21999979019165)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 500.1 nM (pChEMBL 6.300000190734863)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 190.4 nM (pChEMBL 6.71999979019165)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 83.8 nM (pChEMBL 7.079999923706055)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 204.6 nM (pChEMBL 6.690000057220459)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 162.2 nM (pChEMBL 6.789999961853027)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 475.4 nM (pChEMBL 6.320000171661377)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 169.2 nM (pChEMBL 6.769999980926514)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 119.4 nM (pChEMBL 6.920000076293945)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 162.2 nM (pChEMBL 6.789999961853027)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 165.4 nM (pChEMBL 6.78000020980835)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 205.65 nM (pChEMBL 6.690000057220459)
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 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 374.7 nM (pChEMBL 6.429999828338623)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
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 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 550.2 nM (pChEMBL 6.260000228881836)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 407.6 nM (pChEMBL 6.389999866485596)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 139.6 nM (pChEMBL 6.860000133514404)
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 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 293.9 nM (pChEMBL 6.53000020980835)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 146.5 nM (pChEMBL 6.829999923706055)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 110.2 nM (pChEMBL 6.960000038146973)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 367.2 nM (pChEMBL 6.429999828338623)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
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 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 824.1 nM (pChEMBL 6.079999923706055)
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 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 648.5 nM (pChEMBL 6.190000057220459)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 566.5 nM (pChEMBL 6.25)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 120.7 nM (pChEMBL 6.920000076293945)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 231.8 nM (pChEMBL 6.630000114440918)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 262.9 nM (pChEMBL 6.579999923706055)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 77.2 nM (pChEMBL 7.110000133514404)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 202.7 nM (pChEMBL 6.690000057220459)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
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 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 315.1 nM (pChEMBL 6.5)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 1666.4 nM (pChEMBL 5.78000020980835)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 555.3 nM (pChEMBL 6.25)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 224.6 nM (pChEMBL 6.650000095367432)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 448.5 nM (pChEMBL 6.349999904632568)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 329.85 nM (pChEMBL 6.480000019073486)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 146.2 nM (pChEMBL 6.829999923706055)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 144.3 nM (pChEMBL 6.840000152587891)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 388.4 nM (pChEMBL 6.409999847412109)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 154.3 nM (pChEMBL 6.809999942779541)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 477.95, ALogP 3.43, HBA 6, HBD 2, PSA 116.67, QED 0.56
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 184.3 nM (pChEMBL 6.730000019073486)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 545.9 nM (pChEMBL 6.260000228881836)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 59.8 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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 102.8 nM (pChEMBL 6.989999771118164)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 455.8 nM (pChEMBL 6.340000152587891)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 > 10000 nM (pChEMBL 5)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 123.8 nM (pChEMBL 6.909999847412109)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 1388.4 nM (pChEMBL 5.860000133514404)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 102.9 nM (pChEMBL 6.989999771118164)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 7979.2 nM (pChEMBL 5.099999904632568)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 253.4 nM (pChEMBL 6.599999904632568)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 104.3 nM (pChEMBL 6.980000019073486)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 224.8 nM (pChEMBL 6.650000095367432)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 385.8 nM (pChEMBL 6.409999847412109)
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 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 322.3 nM (pChEMBL 6.489999771118164)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 388.2 nM (pChEMBL 6.409999847412109)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 233.1 nM (pChEMBL 6.630000114440918)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 195.9 nM (pChEMBL 6.710000038146973)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 1233.9 nM (pChEMBL 5.909999847412109)
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), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 338.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 548.98, ALogP 4.26, HBA 7, HBD 1, PSA 111.24, QED 0.44