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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with Target = 'Carnitine O-palmitoyltransferase 1, liver isoform'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403039
PNG
(CHEMBL2216778)
Show SMILES COc1ccc(Cl)cc1S(=O)(=O)N1CC(Oc2ccc(cc12)C(=O)Nc1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C23H18ClFN2O7S/c1-33-19-8-6-14(24)10-21(19)35(31,32)27-12-20(23(29)30)34-18-7-5-13(9-17(18)27)22(28)26-16-4-2-3-15(25)11-16/h2-11,20H,12H2,1H3,(H,26,28)(H,29,30)
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n/an/a 16n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403037
PNG
(CHEMBL2216774)
Show SMILES O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(cs1)-c1ccccn1
Show InChI InChI=1S/C21H21N3O2S/c25-20(14-26-16-8-2-1-3-9-16)24-13-7-5-11-19(24)21-23-18(15-27-21)17-10-4-6-12-22-17/h1-4,6,8-10,12,15,19H,5,7,11,13-14H2/t19-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403040
PNG
(CHEMBL2216779)
Show SMILES COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(cc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H19ClN2O6S/c1-32-20-9-6-17(24)13-21(20)33(30,31)26-11-10-14-2-3-16(12-19(14)26)22(27)25-18-7-4-15(5-8-18)23(28)29/h2-9,12-13H,10-11H2,1H3,(H,25,27)(H,28,29)
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n/an/a 21n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403041
PNG
(CHEMBL2216776)
Show SMILES FC(F)(F)c1cccc(Cn2nc(C(=O)NCc3cccs3)c3ccccc23)c1
Show InChI InChI=1S/C21H16F3N3OS/c22-21(23,24)15-6-3-5-14(11-15)13-27-18-9-2-1-8-17(18)19(26-27)20(28)25-12-16-7-4-10-29-16/h1-11H,12-13H2,(H,25,28)
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n/an/a 26n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403042
PNG
(CHEMBL2216775)
Show SMILES COc1ccc(cc1)-c1noc(n1)[C@H]1CCCCN1C(=O)COc1ccccc1
Show InChI InChI=1S/C22H23N3O4/c1-27-17-12-10-16(11-13-17)21-23-22(29-24-21)19-9-5-6-14-25(19)20(26)15-28-18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3/t19-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403038
PNG
(CHEMBL2216777)
Show SMILES COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(cc12)C(=O)Nc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C26H26N2O6S/c1-17-5-12-23(34-2)24(14-17)35(32,33)28-13-3-4-19-8-9-20(16-22(19)28)26(31)27-21-10-6-18(7-11-21)15-25(29)30/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,27,31)(H,29,30)
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n/an/a 160n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403043
PNG
(CHEMBL2216780)
Show SMILES OC(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1
Show InChI InChI=1S/C20H14Cl2N2O5S/c21-17-9-8-16(11-18(17)22)30(28,29)24-15-3-1-2-13(10-15)19(25)23-14-6-4-12(5-7-14)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
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n/an/a 190n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403028
PNG
(CHEMBL2216769)
Show SMILES CCCCCCCC[C@H]1OC(=O)C(CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)cnnc23)[C@@H]1C(O)=O
Show InChI InChI=1S/C35H58N7O20P3S/c1-4-5-6-7-8-9-10-22-25(33(47)48)20(34(49)60-22)17-66-14-13-37-24(43)11-12-38-31(46)29(45)35(2,3)18-58-65(55,56)62-64(53,54)57-16-23-28(61-63(50,51)52)27(44)32(59-23)42-19-39-26-21(36)15-40-41-30(26)42/h15,19-20,22-23,25,27-29,32,44-45H,4-14,16-18H2,1-3H3,(H2,36,41)(H,37,43)(H,38,46)(H,47,48)(H,53,54)(H,55,56)(H2,50,51,52)/t20?,22-,23-,25+,27-,28-,29+,32-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403030
PNG
(CHEMBL2216768)
Show SMILES [O-]C(=O)C1(CO1)C(F)(F)CCCCCOc1ccc(Cl)cc1
Show InChI InChI=1S/C15H17ClF2O4/c16-11-4-6-12(7-5-11)21-9-3-1-2-8-15(17,18)14(10-22-14)13(19)20/h4-7H,1-3,8-10H2,(H,19,20)/p-1
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n/an/a 250n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50122839
PNG
(CHEMBL106227 | [3-Carboxy-2-(3-tetradecyl-ureido)-...)
Show SMILES CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403032
PNG
(CHEMBL2216785)
Show SMILES CCCCCCOc1cccc(OCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C)c1
Show InChI InChI=1S/C24H41N3O5/c1-5-6-7-9-15-31-21-12-11-13-22(18-21)32-16-10-8-14-25-24(30)26-20(17-23(28)29)19-27(2,3)4/h11-13,18,20H,5-10,14-17,19H2,1-4H3,(H2-,25,26,28,29,30)/t20-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403031
PNG
(CHEMBL2216771)
Show SMILES OC(=O)C(=O)c1ccc(OCCOc2ccc3ccccc3c2)s1
Show InChI InChI=1S/C18H14O5S/c19-17(18(20)21)15-7-8-16(24-15)23-10-9-22-14-6-5-12-3-1-2-4-13(12)11-14/h1-8,11H,9-10H2,(H,20,21)
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n/an/a 2.40E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403033
PNG
(CHEMBL1231507)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
Show InChI InChI=1S/C23H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)24-21(19-23(27)28)20-25(2,3)4/h21H,5-20H2,1-4H3,(H-,24,26,27,28)/t21-/m1/s1
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n/an/a 2.67E+3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403034
PNG
(CHEMBL2114397)
Show SMILES C[N+](C)(C)C[C@H](N)CC([O-])=O
Show InChI InChI=1S/C7H16N2O2/c1-9(2,3)5-6(8)4-7(10)11/h6H,4-5,8H2,1-3H3/t6-/m1/s1
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n/an/a 7.64E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM61402
PNG
((Z)-2-butenedioic acid;2-(2,2-dicyclohexylethyl)pi...)
Show SMILES C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
Show InChI InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403035
PNG
(OXFENICINE)
Show SMILES N[C@H](C(O)=O)c1ccc(O)cc1
Show InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50118093
PNG
((4-Hydroxy-phenyl)-oxo-acetic acid | CHEMBL129918)
Show SMILES OC(=O)C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)
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n/an/a>1.00E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM80613
PNG
(1-(2,3,4-Trimethoxy-benzyl)-piperazine | 1-(2,3,4-...)
Show SMILES COc1ccc(CN2CCNCC2)c(OC)c1OC
Show InChI InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM18957
PNG
((2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-di...)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
Show InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
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n/an/a 1.40E+5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CPT1A


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403045
PNG
(CHEMBL2216773)
Show SMILES COc1ccc(CN2CCN(CCCSc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)CC2)c(OC)c1OC
Show InChI InChI=1S/C31H48N2O4S/c1-30(2,3)24-19-23(20-25(27(24)34)31(4,5)6)38-18-10-13-32-14-16-33(17-15-32)21-22-11-12-26(35-7)29(37-9)28(22)36-8/h11-12,19-20,34H,10,13-18,21H2,1-9H3
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n/an/a 1.68E+7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CPT1 in heart mitochondria


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403045
PNG
(CHEMBL2216773)
Show SMILES COc1ccc(CN2CCN(CCCSc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)CC2)c(OC)c1OC
Show InChI InChI=1S/C31H48N2O4S/c1-30(2,3)24-19-23(20-25(27(24)34)31(4,5)6)38-18-10-13-32-14-16-33(17-15-32)21-22-11-12-26(35-7)29(37-9)28(22)36-8/h11-12,19-20,34H,10,13-18,21H2,1-9H3
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n/an/a 5.10E+7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CPT1 in liver mitochondria


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair
Carnitine O-palmitoyltransferase 1, liver isoform


(Homo sapiens)
BDBM50403044
PNG
(CHEMBL179241)
Show SMILES CCCCCCCC[C@@]1(C)SC(=O)C(CC=C)(CC=C)C1=O
Show InChI InChI=1S/C19H30O2S/c1-5-8-9-10-11-12-15-18(4)16(20)19(13-6-2,14-7-3)17(21)22-18/h6-7H,2-3,5,8-15H2,1,4H3/t18-/m1/s1
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n/an/an/an/a 3.00E+3n/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Increase in CPT1 activity in human MCF7 cells assessed as increase in radiolabeled palmitoylcarnitine


J Med Chem 54: 3109-52 (2011)

More data for this
Ligand-Target Pair