Target Validation Information
TTD ID T76369
Target Name Liver carboxylesterase (CES1)
Type of Target
Successful
Drug Potency against Target (E)-Octadec-9-enoic acid phenylamide Drug Info IC50 = 170 nM [1]
1,1,1-trifluoro-3-(hexylsulfinyl)propan-2-one Drug Info IC50 = 33 nM [7]
1,1,1-trifluoro-3-(hexylsulfonyl)propan-2-one Drug Info IC50 = 100 nM [7]
1,1,1-trifluoro-3-(hexylthio)propan-2-one Drug Info IC50 = 1.8 nM [7]
1,1,1-trifluoro-3-(octylsulfinyl)propan-2-one Drug Info IC50 = 23 nM [7]
1,1,1-trifluoro-3-(octylsulfonyl)propan-2-one Drug Info IC50 = 460 nM [7]
1,1,1-trifluoro-3-(octylthio)propan-2-one Drug Info IC50 = 2.4 nM [7]
1,1,1-trifluorododecan-2-one Drug Info IC50 = 9.3 nM [7]
1,10-phenanthroline-5,6-dione Drug Info Ki = 5400 nM [6]
1,2-bis(2,3,4-trifluorophenyl)-2-hydroxyethanone Drug Info Ki = 260 nM [5]
1,2-bis(2,3,4-trifluorophenyl)ethane-1,2-dione Drug Info Ki = 91.3 nM [5]
1,2-bis(2,3,5-trifluorophenyl)-2-hydroxyethanone Drug Info Ki = 665 nM [5]
1,2-bis(2,3,5-trifluorophenyl)ethane-1,2-dione Drug Info Ki = 140 nM [5]
1,2-bis(2,3,6-trifluorophenyl)ethane-1,2-dione Drug Info Ki = 320 nM [5]
1,2-bis(2,3-difluorophenyl)-2-hydroxyethanone Drug Info Ki = 730 nM [5]
1,2-bis(2,3-fluorophenyl)ethane-1,2-dione Drug Info Ki = 34.7 nM [5]
1,2-bis(2,4-difluorophenyl)-2-hydroxyethanone Drug Info Ki = 480 nM [5]
1,2-bis(2,4-difluorophenyl)ethane-1,2-dione Drug Info Ki = 370 nM [5]
1,2-bis(2,5-difluorophenyl)-2-hydroxyethanone Drug Info Ki = 230 nM [5]
1,2-bis(2,5-difluorophenyl)ethane-1,2-dione Drug Info Ki = 260 nM [5]
1,2-bis(2,6-difluorophenyl)-2-hydroxyethanone Drug Info Ki = 190 nM [5]
1,2-bis(2,6-difluorophenyl)ethane-1,2-dione Drug Info Ki = 5650 nM [5]
1,2-bis(2-fluorophenyl)-2-hydroxyethanone Drug Info Ki = 990 nM [5]
1,2-bis(2-fluorophenyl)ethane-1,2-dione Drug Info Ki = 185 nM [5]
1,2-bis(3,4,5-trifluorophenyl)-2-hydroxyethanone Drug Info Ki = 1000 nM [5]
1,2-bis(3,4,5-trifluorophenyl)ethane-1,2-dione Drug Info Ki = 470 nM [5]
1,2-bis(3,4-difluorophenyl)-2-hydroxyethanone Drug Info Ki = 1300 nM [5]
1,2-bis(3,4-difluorophenyl)ethane-1,2-dione Drug Info Ki = 300 nM [5]
1,2-bis(3,5-difluorophenyl)-2-hydroxyethanone Drug Info Ki = 170 nM [5]
1,2-bis(3,5-difluorophenyl)ethane-1,2-dione Drug Info Ki = 97.2 nM [5]
1,2-bis(3-fluorophenyl)-2-hydroxyethanon Drug Info Ki = 3130 nM [5]
1,2-bis(3-fluorophenyl)ethane-1,2-dione Drug Info Ki = 100 nM [5]
1,2-bis(4-fluorophenyl)ethane-1,2-dione Drug Info Ki = 230 nM [5]
1,2-Bis-(2-chloro-phenyl)-ethane-1,2-dione Drug Info Ki = 1650 nM [2]
1,2-Bis-(3-methoxy-phenyl)-ethane-1,2-dione Drug Info Ki = 1540 nM [2]
1,2-Bis-(3-nitro-phenyl)-ethane-1,2-dione Drug Info Ki = 18100 nM [2]
1,2-Bis-(4-chloro-phenyl)-ethane-1,2-dione Drug Info Ki = 182 nM [2]
1,2-Bis-(4-methoxy-phenyl)-ethane-1,2-dione Drug Info Ki = 3410 nM [2]
1,2-Di-naphthalen-2-yl-ethane-1,2-dione Drug Info Ki = 1.04 nM [3]
1,2-Di-p-tolyl-ethane-1,2-dione Drug Info Ki = 532 nM [2]
1,2-dicyclohexylethane-1,2-dione Drug Info Ki = 72 nM [6]
1,2-indanedione Drug Info Ki = 5240 nM [6]
1,2-NAPHTHOQUINONE Drug Info Ki = 930 nM [6]
1-(2-bromoethyl)-1H-indole-2,3-dione Drug Info Ki = 290 nM [4]
1-(2-iodoethyl)-1H-indole-2,3-dione Drug Info Ki = 130 nM [4]
1-(3,4-dichlorobenzyl)-1H-indole-2,3-dione Drug Info Ki = 31 nM [4]
1-(3,4-Dimethyl-phenyl)-2-phenyl-ethane-1,2-dione Drug Info Ki = 99.1 nM [2]
1-(4-Chloro-phenyl)-2-p-tolyl-ethane-1,2-dione Drug Info Ki = 160 nM [2]
1-(4-Chloro-phenyl)-2-phenyl-ethane-1,2-dione Drug Info Ki = 47.4 nM [2]
1-(4-chlorobenzyl)-1H-indole-2,3-dione Drug Info Ki = 25 nM [4]
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione Drug Info Ki = 175 nM [2]
1-(4-Nitro-phenyl)-2-phenyl-ethane-1,2-dione Drug Info Ki = 215 nM [2]
1-benzyl-1H-indole-2,3-dione Drug Info Ki = 1700 nM [4]
1-butyryl-1H-indole-2,3-dione Drug Info Ki = 7690 nM [4]
1-dodecyl-1H-indole-2,3-dione Drug Info Ki = 10 nM [4]
1-hexadecyl-1H-indole-2,3-dione Drug Info Ki = 16 nM [4]
1-methyl-1H-indole-2,3-dione Drug Info Ki = 5380 nM [4]
1-phenyl-1H-indole-2,3-dione Drug Info Ki = 23 nM [4]
1-Phenyl-2-p-tolyl-ethane-1,2-dione Drug Info Ki = 125 nM [2]
1-Phenyl-propane-1,2-dione Drug Info Ki = 5270 nM [2]
1-propionyl-1H-indole-2,3-dione Drug Info Ki = 17500 nM [4]
11,12-dihydro-dibenzo[a,e]cyclooctene-5,6-dione Drug Info Ki = 2980 nM [6]
2,2-Dimethoxy-1,2-diphenyl-ethanone Drug Info Ki = 15300 nM [2]
2,2-dimethyl-3-methyleneheptadecane Drug Info IC50 = 5.3 nM [7]
3,4,5,6-Tetrachloro-[1,2]benzoquinone Drug Info Ki = 5440 nM [2]
3,5-Di-tert-butyl-[1,2]benzoquinone Drug Info Ki = 88.6 nM [2]
3-(butylsulfinyl)-1,1,1-trifluoropropan-2-one Drug Info IC50 = 270 nM [7]
3-(butylthio)-1,1,1-trifluoropropan-2-one Drug Info IC50 = 4.5 nM [7]
3-(decylsulfinyl)-1,1,1-trifluoropropan-2-one Drug Info IC50 = 3.2 nM [7]
3-(decylsulfonyl)-1,1,1-trifluoropropan-2-one Drug Info IC50 = 28 nM [7]
3-(decylthio)-1,1,1-trifluoropropan-2-one Drug Info IC50 = 1.3 nM [7]
3-(dodecylsulfinyl)-1,1,1-trifluoropropan-2-one Drug Info IC50 = 8.6 nM [7]
3-(dodecylsulfonyl)-1,1,1-trifluoropropan-2-one Drug Info IC50 = 46 nM [7]
4,5-dichloro-1H-indole-2,3-dione Drug Info Ki = 3020 nM [4]
4,6-dichloro-1H-indole-2,3-dione Drug Info Ki = 890 nM [4]
4,7-dichloro-1H-indole-2,3-dione Drug Info Ki = 590 nM [4]
4-(2-Oxo-2-phenyl-acetyl)-benzoic acid Drug Info Ki = 524 nM [2]
4-chloro-1H-indole-2,3-dione Drug Info Ki = 8250 nM [4]
4-chloro-7-methyl-1H-indole-2,3-dione Drug Info Ki = 5530 nM [4]
5,6-dinitroacenaphthoquinone Drug Info Ki = 570 nM [6]
5,7-dichloro-1H-indole-2,3-dione Drug Info Ki = 3520 nM [4]
5-(trifluoromethoxy)-1H-indole-2,3-dione Drug Info Ki = 16500 nM [4]
5-chloro-1H-indole-2,3-dione Drug Info Ki = 1220 nM [4]
6,7-dichloro-1H-indole-2,3-dione Drug Info Ki = 9400 nM [4]
6-bromo-5-methyl-1H-indole-2,3-dione Drug Info Ki = 16500 nM [4]
7-(trifluoromethyl)-1H-indole-2,3-dione Drug Info Ki = 13100 nM [4]
7-chloro-1H-indole-2,3-dione Drug Info Ki = 11400 nM [4]
Acenanthrene-9,10-dione Drug Info Ki = 1.5 nM [6]
ACENAPHTHOQUINONE Drug Info Ki = 31 nM [6]
BENZIL Drug Info IC50 = 830 nM [7]
Benzoin Drug Info Ki = 7210 nM [5]
CHLORANIL Drug Info Ki = 83.9 nM [2]
Dibutyl 2,2,2-trifluoro-1-phenylethyl phosphate Drug Info Ki = 156 nM [9]
Diethyl 2,2,2-trifluoro-1-phenylethyl phosphate Drug Info Ki = 3330 nM [9]
Dimethyl 2,2,2-trifluoro-1-phenylethyl phosphate Drug Info Ki = 6640 nM [9]
Heptane-2,3-dione Drug Info Ki = 16900 nM [2]
NSC-23180 Drug Info Ki = 15.9 nM [6]
PACTIMIBE Drug Info IC50 = 300 nM [8]
Phenanthrene-9,10-dione Drug Info Ki = 2.5 nM [6]
PYRIPYROPENE A Drug Info IC50 = 640 nM [1]
Thieno[3,2-e][1]benzothiophene-4,5-dione Drug Info Ki = 150 nM [6]
References
REF 1 Acyl-CoA: cholesterol acyltransferase inhibitory activities of fatty acid amides isolated from Mylabris phalerate Pallas. Bioorg Med Chem Lett. 2004 Aug 16;14(16):4277-80.
REF 2 Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases. J Med Chem. 2005 Apr 21;48(8):2906-15.
REF 3 Inhibition of carboxylesterases by benzil (diphenylethane-1,2-dione) and heterocyclic analogues is dependent upon the aromaticity of the ring and t... J Med Chem. 2005 Aug 25;48(17):5543-50.
REF 4 Selective inhibition of carboxylesterases by isatins, indole-2,3-diones. J Med Chem. 2007 Apr 19;50(8):1876-85.
REF 5 Analysis of the inhibition of mammalian carboxylesterases by novel fluorobenzoins and fluorobenzils. Bioorg Med Chem. 2007 Jun 1;15(11):3801-17.
REF 6 Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. J Med Chem. 2007 Nov 15;50(23):5727-34.
REF 7 Influence of sulfur oxidation state and steric bulk upon trifluoromethyl ketone (TFK) binding kinetics to carboxylesterases and fatty acid amide hy... Bioorg Med Chem. 2008 Feb 15;16(4):2114-30.
REF 8 Novel indoline-based acyl-CoA:cholesterol acyltransferase inhibitor with antiperoxidative activity: improvement of physicochemical properties and b... J Med Chem. 2008 Aug 14;51(15):4823-33.
REF 9 Synthesis of organophosphates with fluorine-containing leaving groups as serine esterase inhibitors with potential for Alzheimer disease therapeutics. Bioorg Med Chem Lett. 2009 Oct 1;19(19):5528-30.

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