lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cl.O=c1cc(NCCCNCc2cc(C(F)(F)F)cs2)[nH]c2ccccc12
InChIKey: PCIRNJWONYJHDH-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.42, ALogP 4.2, HBA 4, HBD 3, PSA 56.92, QED 0.54
Compound (SMILES): COc1ccc2nccc(NC(=O)C3(OC)CCN(CC(O)c4ccc5c(c4)OCCO5)CC3)c2n1.Cl.Cl
InChIKey: QQKSUMUUZYYBIY-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.55, ALogP 2.56, HBA 9, HBD 2, PSA 115.27, QED 0.51
Compound (SMILES): Cl.NCc1ccc2c(Cl)cc(Cl)c(O)c2n1
InChIKey: JTWWGOJGERXGGR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.09, ALogP 2.71, HBA 3, HBD 2, PSA 59.14, QED 0.81
Compound (SMILES): Cc1nnsc1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: HBPCWQIREADORP-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.45, ALogP 3.03, HBA 8, HBD 0, PSA 94.24, QED 0.67
Compound (SMILES): CCn1c(C)nc(Cl)c1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: WHQHCNTUURQNLJ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.91, ALogP 4.05, HBA 7, HBD 0, PSA 86.28, QED 0.59
Compound (SMILES): Cn1cnc(Br)c1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: FWSXGDAINVFNNO-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.31, ALogP 3.37, HBA 7, HBD 0, PSA 86.28, QED 0.6
Compound (SMILES): Cc1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n(C)n1
InChIKey: PCBDINFYFWDEFZ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 2.91, HBA 7, HBD 0, PSA 86.28, QED 0.68
Compound (SMILES): Cc1nn(C)c(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1Cl
InChIKey: GUFUJCNKQZLDLW-OAHLLOKOSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.88, ALogP 3.56, HBA 7, HBD 0, PSA 86.28, QED 0.63
Compound (SMILES): Cc1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)no1
InChIKey: ZNKGJYXXNRUTPW-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.39, ALogP 3.17, HBA 7, HBD 0, PSA 94.49, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: DRQXQGKIDIFDMR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 661.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 509.95, ALogP 3.23, HBA 8, HBD 2, PSA 135.13, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: RYMUKDKHVVRTTN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 504.35 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.93, ALogP 3.77, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCSc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: LHGSACJLBSSDCA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519, ALogP 4.6, HBA 6, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(C2CCCCC2)n1
InChIKey: ZNWQDUBLZSIJBM-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.47, ALogP 4.25, HBA 5, HBD 0, PSA 68.46, QED 0.79
Compound (SMILES): COC1CCC(c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)CC1
InChIKey: AYAJOZKRMBDRTN-FAFZWHIHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.49, ALogP 3.87, HBA 6, HBD 0, PSA 77.69, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(C2C[C@@H]3CC[C@H]2C3)n1
InChIKey: ZXYQTBFFNMTFGT-IGEHEEHSSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.11, HBA 5, HBD 0, PSA 68.46, QED 0.78
Compound (SMILES): COC(=O)[C@H]1CCCC[C@@H]1c1nc([C@H]2CCCCN2C(=O)COc2ccccc2)no1
InChIKey: VZZOFVUOCNDWSK-GBESFXJTSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.5, ALogP 3.65, HBA 7, HBD 0, PSA 94.76, QED 0.65
Compound (SMILES): CCn1cc(Sc2cc(Cl)ccc2OC)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: NUNAUHPKFIMYFI-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.97, ALogP 6.42, HBA 5, HBD 2, PSA 80.56, QED 0.32
Compound (SMILES): CCn1cc(S(=O)(=O)c2cc(Cl)ccc2OC)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: VMTUKCFGNXNXEC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 1961.7 nM (pChEMBL 5.710000038146973)
Descriptors: MW 512.97, ALogP 5.11, HBA 6, HBD 2, PSA 114.7, QED 0.36
Compound (SMILES): CC1(C)NC(=O)N(c2ccc(Cl)c(-c3nc([C@H]4CCCCN4C(=O)COc4ccccc4)no3)c2)C1=O
InChIKey: DUMBVTPKVSZOCF-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 22663.9 nM (pChEMBL 4.639999866485596)
Descriptors: MW 523.98, ALogP 4.36, HBA 7, HBD 1, PSA 117.87, QED 0.48
Compound (SMILES): Nc1ncc(Cl)c(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)n1
InChIKey: JPLQZXXJZAJQIO-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 63815.2 nM (pChEMBL 4.199999809265137)
Descriptors: MW 414.85, ALogP 2.89, HBA 8, HBD 1, PSA 120.26, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(-n3cncn3)cc2)n1
InChIKey: QRGITPFGWQNYDV-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.47, ALogP 3.45, HBA 8, HBD 0, PSA 99.17, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(-n3cnnn3)cc2)n1
InChIKey: WMYBRWNUEJDGNT-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.46, ALogP 2.84, HBA 9, HBD 0, PSA 112.06, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc3[nH]cnc23)n1
InChIKey: PXIPYNYCVPWGFC-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 3.75, HBA 6, HBD 1, PSA 97.14, QED 0.55
Compound (SMILES): CC(=O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)cc1
InChIKey: PRUAYVZTRCAJTF-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.45, ALogP 4.07, HBA 6, HBD 0, PSA 85.53, QED 0.57
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cnc3ccccc3n2)n1
InChIKey: ODFMDRLUQFXIOG-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: GPQRBEMSMYFFHH-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.51, ALogP 3.27, HBA 7, HBD 0, PSA 102.6, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(Cl)nc2)n1
InChIKey: PDMNWSYRVCDVTJ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.85, ALogP 3.92, HBA 6, HBD 0, PSA 81.35, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3ncsc3c2)n1
InChIKey: YTHCTEVKCAABIK-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.49, ALogP 4.48, HBA 7, HBD 0, PSA 81.35, QED 0.47
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cc(F)c(F)cc2F)n1
InChIKey: JWHZIZHOJQOKRT-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.39, ALogP 4.29, HBA 5, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: KUFCXMWGEPFRNK-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.4, ALogP 4.28, HBA 6, HBD 0, PSA 81.35, QED 0.6
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3snnc3c2)n1
InChIKey: LEYLKYWEMMCISZ-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.48, ALogP 3.87, HBA 8, HBD 0, PSA 94.24, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3cccnc3n2)n1
InChIKey: HVXDVWCUEKYMNN-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3cnccc3n2)n1
InChIKey: UDFNATVZOGNEMV-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cnnc3ccccc23)n1
InChIKey: HAXWHCQECJELIW-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 3.81, HBA 7, HBD 0, PSA 94.24, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3[nH]nnc3c2)n1
InChIKey: NWFUXRKVFUGCQW-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 3.14, HBA 7, HBD 1, PSA 110.03, QED 0.54
Compound (SMILES): O=C1CCC(=O)N1c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: GYISTWMFXDMVOY-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.51, ALogP 3.26, HBA 6, HBD 1, PSA 108.49, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ncc(C(=O)Nc3ccccc3)cc21
InChIKey: CSYWFTPANSJANS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.91, ALogP 3.58, HBA 6, HBD 1, PSA 97.83, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DXSQSQNMVPUGHR-AWEZNQCLSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 1415.7 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.96, ALogP 4.61, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H](C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DXSQSQNMVPUGHR-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 6778.2 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.96, ALogP 4.61, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)N1CCOC[C@@H]1c1nc(-c2ccc3[nH]cnc3c2)no1
InChIKey: SBKNXNTYRMKELM-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.41, ALogP 2.59, HBA 7, HBD 1, PSA 106.37, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ncc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: TUJKWHFTUCQLPS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.92, ALogP 3.28, HBA 7, HBD 2, PSA 135.13, QED 0.52
Compound (SMILES): Nc1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cn1
InChIKey: JTXUPMSNFJQVKC-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 2.85, HBA 7, HBD 1, PSA 107.37, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc3[nH]cnc3c2)n1
InChIKey: PEIHMOWIFJZZIR-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 33143.6 nM (pChEMBL 4.480000019073486)
Descriptors: MW 403.44, ALogP 3.75, HBA 6, HBD 1, PSA 97.14, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: BXJOIACYNKRSLC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551, ALogP 3.28, HBA 7, HBD 2, PSA 147.15, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: ZRYXDCSJRSORNB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.92, ALogP 4.19, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DBFNFKPMQGYVTI-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 6239.8 nM (pChEMBL 5.210000038146973)
Descriptors: MW 494.93, ALogP 5.69, HBA 5, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: OKWUAJNPQZHKEL-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 1010.8 nM (pChEMBL 6)
Descriptors: MW 515.98, ALogP 5.08, HBA 7, HBD 2, PSA 118.06, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(-n2nnc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: ICDBXMYJZFBRKT-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 2.75, HBA 7, HBD 1, PSA 102.24, QED 0.66
Compound (SMILES): CC(=O)NCc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: QYZNIEXKIMGWER-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.5, ALogP 3.51, HBA 6, HBD 1, PSA 97.56, QED 0.61
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1
InChIKey: BWXAYDGOBJWNSB-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.55, ALogP 2.92, HBA 7, HBD 1, PSA 114.63, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SUXLGYOGNWQOOU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 750.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 534.95, ALogP 3.95, HBA 6, HBD 2, PSA 122.24, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIKey: YTLRTCJVTXTTER-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 741.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 541.97, ALogP 3.41, HBA 8, HBD 2, PSA 135.13, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(C(=O)COc3ccncc3)c2c1
InChIKey: HQZXFUGUFAFHSU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.83, HBA 4, HBD 1, PSA 64.21, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1
InChIKey: LYKJGYGOCYEOOB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 226.05 nM (pChEMBL 6.650000095367432)
Descriptors: MW 454.9, ALogP 3.57, HBA 6, HBD 3, PSA 129.73, QED 0.41
Compound (SMILES): NC(=O)c1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: UOXKYURYXQHCSW-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 2.97, HBA 6, HBD 1, PSA 111.55, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: GRLJBXCOLCXJPE-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.5, ALogP 2.52, HBA 7, HBD 1, PSA 128.62, QED 0.62
Compound (SMILES): O=C(O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: VYTGYKUFOSTDIK-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 93559.5 nM (pChEMBL 4.03000020980835)
Descriptors: MW 407.43, ALogP 3.57, HBA 6, HBD 1, PSA 105.76, QED 0.67
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccc(C(F)(F)F)cc43)c2)cc1
InChIKey: VZQWHCPAYJBPBS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 4934 nM (pChEMBL 5.309999942779541)
Descriptors: MW 504.49, ALogP 4.8, HBA 4, HBD 2, PSA 103.78, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: JGMILTWDZMXZOP-JOCHJYFZSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.55, ALogP 4.35, HBA 6, HBD 0, PSA 88.77, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIKey: YFWYSNNYPCLHSJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 30188.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 492.48, ALogP 5.07, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c2)cc1
InChIKey: ZXVNWQMGSFGEBN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 53139.8 nM (pChEMBL 4.28000020980835)
Descriptors: MW 499.76, ALogP 5.4, HBA 4, HBD 3, PSA 112.57, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIKey: BJACXOCJPLSUML-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.95, ALogP 4.12, HBA 7, HBD 3, PSA 140.26, QED 0.38
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)no1
InChIKey: HZVQRAMACLKZKO-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.86, ALogP 4.52, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): NC(=O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: RSKRURYFYUMARZ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 72293.2 nM (pChEMBL 4.139999866485596)
Descriptors: MW 406.44, ALogP 2.97, HBA 6, HBD 1, PSA 111.55, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(S(=O)(=O)NCCO)cc2)no1
InChIKey: QGHNHABITPZLLZ-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.55, ALogP 2.14, HBA 8, HBD 2, PSA 134.86, QED 0.47
Compound (SMILES): O=C(c1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)ccn1)N1CCOCC1
InChIKey: KNINIBIMMPVUQN-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.52, ALogP 2.74, HBA 8, HBD 0, PSA 110.89, QED 0.53
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(-c3cnc[nH]3)cc2)no1
InChIKey: XNUIVPRDANKSRO-OAQYLSRUSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 4.26, HBA 6, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: VRJABBUTSONQCQ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.45, ALogP 3.19, HBA 5, HBD 2, PSA 97.13, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: KLCURDNWGRHKIP-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.49, ALogP 3.56, HBA 5, HBD 2, PSA 100.21, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: BBJVILCGKJKEIO-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.54, ALogP 2.98, HBA 6, HBD 2, PSA 117.28, QED 0.57
Compound (SMILES): NC(=O)c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: UUPLSGILIIXFNZ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.46, ALogP 2.7, HBA 5, HBD 2, PSA 114.2, QED 0.65
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2nn(Cc3ccc(OC(F)F)cc3)c3ccc(F)cc23)cc1
InChIKey: ZQNJHVSALZGLRX-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 628.3 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.39, ALogP 4.78, HBA 5, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C(=O)Nc2ccc(-c3nnn[nH]3)cc2)c1
InChIKey: IGHMIDUCAXGSAP-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 674.25 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.93, ALogP 3.58, HBA 7, HBD 3, PSA 138.96, QED 0.36
Compound (SMILES): O=C(COc1ccccc1)N1CCNCC1c1nc(-c2ccc(N3CCOCC3)cc2)no1
InChIKey: IXDSFLYDDSAPDN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.51, ALogP 2.13, HBA 8, HBD 1, PSA 92.96, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: HCPMLAAHDBJLCK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 5934.5 nM (pChEMBL 5.230000019073486)
Descriptors: MW 500.96, ALogP 4.44, HBA 5, HBD 2, PSA 113.01, QED 0.52
Compound (SMILES): O=C1Cc2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIKey: XLAXXQBYJBMZTD-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 3.36, HBA 6, HBD 1, PSA 97.56, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: BFVISWSBCVBJHU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 14767.6 nM (pChEMBL 4.829999923706055)
Descriptors: MW 502.93, ALogP 3.89, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3[nH]c(=O)[nH]c3c2)no1
InChIKey: NCHMTERDWPJFRB-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 13165.4 nM (pChEMBL 4.880000114440918)
Descriptors: MW 419.44, ALogP 3.04, HBA 6, HBD 2, PSA 117.11, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1nn(Cc2ccc(OC(F)F)cc2)c2ccc(F)cc12
InChIKey: ZPBDOQSMFPXRFB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 26782.3 nM (pChEMBL 4.570000171661377)
Descriptors: MW 479.42, ALogP 4.26, HBA 7, HBD 2, PSA 110.61, QED 0.36
Compound (SMILES): CN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)C1
InChIKey: KOHGQBLJUIRTRB-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.45, ALogP 3.38, HBA 5, HBD 1, PSA 74.35, QED 0.65
Compound (SMILES): O=C1Cc2cc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)ccc2N1
InChIKey: KVSXMJXPPGXRSH-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 27609.3 nM (pChEMBL 4.559999942779541)
Descriptors: MW 418.45, ALogP 3.36, HBA 6, HBD 1, PSA 97.56, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C#Cc2ccc(C(=O)O)cc2)c1
InChIKey: KVBIBHDBHXJLCZ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 45135.1 nM (pChEMBL 4.340000152587891)
Descriptors: MW 441.89, ALogP 4.25, HBA 4, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3[nH]cnc3c2)no1
InChIKey: DRGDCRIWFXFGPS-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 3.75, HBA 6, HBD 1, PSA 97.14, QED 0.55
Compound (SMILES): O=C(NCc1ccc(-c2nnn[nH]2)cc1)c1nn(Cc2ccc(OC(F)F)cc2)c2ccc(F)cc12
InChIKey: JLBSIAKNWKCVHG-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 8510.4 nM (pChEMBL 5.070000171661377)
Descriptors: MW 493.45, ALogP 3.94, HBA 7, HBD 2, PSA 110.61, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(-c4noc(=O)[nH]4)cc3)cc21
InChIKey: KAXYLHWMJPHRRU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 133.95 nM (pChEMBL 6.869999885559082)
Descriptors: MW 542.96, ALogP 3.53, HBA 8, HBD 2, PSA 143.83, QED 0.38
Compound (SMILES): O=C1Cc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIKey: PFHSHMJSZLQURP-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.47, ALogP 3.1, HBA 5, HBD 2, PSA 100.21, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC2
InChIKey: CGIWLRCLCBSJIX-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 42198.7 nM (pChEMBL 4.380000114440918)
Descriptors: MW 508.45, ALogP 4.55, HBA 4, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIKey: IOUWXGTYXJUJRE-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 4073.3 nM (pChEMBL 5.389999866485596)
Descriptors: MW 509.34, ALogP 4.83, HBA 4, HBD 2, PSA 103.78, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: BGEFVKLBAGSGGD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 989 nM (pChEMBL 6)
Descriptors: MW 504.92, ALogP 4.19, HBA 5, HBD 2, PSA 113.01, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: LKYASXOUVATNQK-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 754.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 521.38, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(Cl)c1)c1ccc2c(c1)N(S(=O)(=O)c1cc(Cl)cc(Cl)c1)CC2
InChIKey: SZJUXRDOFCQQFD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 3829.7 nM (pChEMBL 5.420000076293945)
Descriptors: MW 525.8, ALogP 5.35, HBA 4, HBD 2, PSA 103.78, QED 0.47
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: SMPGZXBLBJKMOQ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 5181.8 nM (pChEMBL 5.289999961853027)
Descriptors: MW 498.53, ALogP 4.23, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: BWKMNDMWKXZHHO-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 3020.4 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.95, ALogP 4.58, HBA 5, HBD 2, PSA 113.01, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1cc(Cl)cc(Cl)c1)CCC2
InChIKey: CZUVTRJMUREEPF-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 19623.8 nM (pChEMBL 4.710000038146973)
Descriptors: MW 523.37, ALogP 5.22, HBA 4, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCC2
InChIKey: NGWLGADOKZJSGL-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 8995.9 nM (pChEMBL 5.050000190734863)
Descriptors: MW 522.48, ALogP 4.94, HBA 4, HBD 2, PSA 103.78, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cn(C)c1=O
InChIKey: OWRHABMJCNREAP-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.91, ALogP 2.8, HBA 7, HBD 3, PSA 143.8, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)N1CCNC[C@@H]1c1nc(-c2ccc3[nH]cnc3c2)no1
InChIKey: HKXDPPVIBXTAQN-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 2.16, HBA 7, HBD 2, PSA 109.17, QED 0.52
Compound (SMILES): CN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3ccc4c(c3)CC(=O)N4)no2)C1
InChIKey: IOMMSRSRJRHQEB-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.47, ALogP 2.13, HBA 7, HBD 1, PSA 100.8, QED 0.66
Compound (SMILES): O=C1Cc2cc(-c3noc([C@H]4CNCCN4C(=O)COc4ccccc4)n3)ccc2N1
InChIKey: ACACJKWNTGDOGN-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.44, ALogP 1.78, HBA 7, HBD 2, PSA 109.59, QED 0.65
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(=O)[nH]c2)no1
InChIKey: NIGUPBZRUNGVGT-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.4, ALogP 2.56, HBA 6, HBD 1, PSA 101.32, QED 0.73
Compound (SMILES): CN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3ccc4[nH]nnc4c3)no2)C1
InChIKey: BATJJGHGYUSMPU-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.45, ALogP 1.9, HBA 8, HBD 1, PSA 113.27, QED 0.52
Compound (SMILES): NC(=O)c1n[nH]c2cc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)ccc12
InChIKey: QXNDAZBTHHPSCK-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.47, ALogP 2.84, HBA 7, HBD 2, PSA 140.23, QED 0.46
Compound (SMILES): O=C(O)c1cncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: LWWZFJWKFAARAB-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.41, ALogP 2.96, HBA 7, HBD 1, PSA 118.65, QED 0.66
Compound (SMILES): CCOC(=O)c1cncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: JVBJOUSITVTBPI-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.47, ALogP 3.44, HBA 8, HBD 0, PSA 107.65, QED 0.52
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)s2)cc1
InChIKey: AFYWOFAPVSDDEN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 4380.9 nM (pChEMBL 5.360000133514404)
Descriptors: MW 471.34, ALogP 4.81, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3[nH]ncc3c2)n[nH]1
InChIKey: COIMDOZWRCAOAJ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.46, ALogP 3.48, HBA 5, HBD 2, PSA 99.79, QED 0.53
Compound (SMILES): NC(=O)c1cncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: OCGYMKKBFGNOHO-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.43, ALogP 2.36, HBA 7, HBD 1, PSA 124.44, QED 0.66
Compound (SMILES): CCOC(=O)c1cn2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2n1
InChIKey: SHXMBGLFMIBTOM-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.51, ALogP 3.69, HBA 9, HBD 0, PSA 112.06, QED 0.37
Compound (SMILES): NC(=O)c1cn2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2n1
InChIKey: PCZJKVXCVCIFBJ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.47, ALogP 2.62, HBA 8, HBD 1, PSA 128.85, QED 0.48
Compound (SMILES): O=C(NCCO)c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: DECKVJPZZCDYQV-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.51, ALogP 2.33, HBA 6, HBD 3, PSA 120.44, QED 0.49
Compound (SMILES): COC[C@@H]1CCN(NC(=O)c2cccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)c2)C1
InChIKey: OKDBMOKPHKCCDO-HYBUGGRVSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.62, ALogP 3.22, HBA 7, HBD 2, PSA 112.68, QED 0.45
Compound (SMILES): N#Cc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1
InChIKey: WBBBFKGKUNXOGR-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 3.48, HBA 5, HBD 1, PSA 94.9, QED 0.72
Compound (SMILES): Nc1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)ccn1
InChIKey: CKSIAVBIICXVIU-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 2.85, HBA 7, HBD 1, PSA 107.37, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21
InChIKey: CSQAWPPUGKIMRP-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 1799.2 nM (pChEMBL 5.75)
Descriptors: MW 520.92, ALogP 4.03, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21
InChIKey: SACPCJLVXDGFLA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 3583.3 nM (pChEMBL 5.449999809265137)
Descriptors: MW 537.38, ALogP 4.54, HBA 6, HBD 2, PSA 122.24, QED 0.47