Literature summary for 1.3.1.9 extracted from

Morde, V.A.; Shaikh, M.S.; Pissurlenkar, R.R.; Coutinho, E.C.
Molecular modeling studies, synthesis, and biological evaluation of Plasmodium falciparum enoyl-acyl carrier protein reductase (PfENR) inhibitors (2009), Mol. Divers., 13, 501-517.

Application

Application	Comment	Organism
medicine	enoyl-acyl carrier protein reductase is a target for anti-malarial drugs	Plasmodium falciparum

Inhibitors

Inhibitors	Comment	Organism
1-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]-2-phenylethane-1,2-dione	-	Plasmodium falciparum
1-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]propane-1,2-dione	-	Plasmodium falciparum
2-(2-aminophenoxy)-5-chlorophenol	-	Plasmodium falciparum
2-(2-[(benzylamino)methyl]-4-chlorophenoxy)-5-chlorophenol	-	Plasmodium falciparum
2-(4-amino-2-chlorophenoxy)-5-chlorophenol	-	Plasmodium falciparum
2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol	-	Plasmodium falciparum
2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol	-	Plasmodium falciparum
2-[2-[(benzylamino)methyl]phenoxy]-5-chlorophenol	-	Plasmodium falciparum
2-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]-2-oxoacetamide	-	Plasmodium falciparum
2-[4-(benzylamino)-2-chlorophenoxy]-5-chlorophenol	-	Plasmodium falciparum
3-chloro-4-(4-chloro-2-hydroxyphenoxy)-N-hydroxybenzamide	-	Plasmodium falciparum
3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzaldehyde	-	Plasmodium falciparum
3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzamide	-	Plasmodium falciparum
3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzoic acid	-	Plasmodium falciparum
3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzonitrile	-	Plasmodium falciparum
4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol	-	Plasmodium falciparum
4-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol	-	Plasmodium falciparum
5-chloro-2-(2,4-dichlorophenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(2-chloro-4-hydroxyphenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(2-chloro-4-morpholin-4-ylphenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(2-chloro-4-nitrophenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(2-chloro-4-piperidin-1-ylphenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(2-chloro-4-pyrrolidin-1-ylphenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(2-[[(2-phenylethyl)amino]methyl]phenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(2-[[(4-chlorobenzyl)amino]methyl]phenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(4-chloro-2-[1-[(4-chlorobenzyl)(methyl)amino]-1-methylethyl]phenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(4-chloro-2-[1-[(4-chlorobenzyl)amino]-1-methylethyl]phenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(4-chloro-2-[[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-(4-chloro-2-[[(4-chlorobenzyl)(methyl)amino]methyl]phenoxy)phenol	-	Plasmodium falciparum
5-chloro-2-[2-chloro-4-(1H-tetrazol-5-yl)phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[2-chloro-4-(chloromethyl)phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[2-chloro-4-(dimethylamino)phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[2-chloro-4-(hydroxymethyl)phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[2-chloro-4-(methylamino)phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[2-chloro-4-(morpholin-4-ylcarbonyl)phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[2-chloro-4-(naphthalen-1-ylsulfonyl)phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[2-chloro-4-[(trifluoromethyl)sulfonyl]phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[2-[(naphthalen-1-ylamino)methyl]phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[2-[(naphthalen-2-ylamino)methyl]phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[4-chloro-2-[(4-phenylpiperazin-1-yl)methyl]phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[4-chloro-2-[(dimethylamino)methyl]phenoxy]phenol	-	Plasmodium falciparum
5-chloro-2-[4-chloro-2-[(methylamino)methyl]phenoxy]phenol	-	Plasmodium falciparum
5-methyl-N-[(1E)-(3-nitrophenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine	-	Plasmodium falciparum
artesunate	-	Plasmodium falciparum
Chloroquine	-	Plasmodium falciparum
diazaborine	-	Plasmodium falciparum
Ethionamide	-	Plasmodium falciparum
isoniazid	-	Plasmodium falciparum
N-(4-chlorobenzyl)-N-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)benzyl]acetamide	-	Plasmodium falciparum
N-[(1E)-(2-chlorophenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine	-	Plasmodium falciparum
N-[(1E)-(2-chlorophenyl)methylidene]-5-methyl-4-phenyl-1,3-thiazol-2-amine	-	Plasmodium falciparum
N-[(1E)-(3,4-dimethoxyphenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine	-	Plasmodium falciparum
N-[(1E)-(3,4-dimethoxyphenyl)methylidene]-5-methyl-4-phenyl-1,3-thiazol-2-amine	-	Plasmodium falciparum
N-[(1E)-(3-nitrophenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine	-	Plasmodium falciparum
N-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)benzyl]benzamide	-	Plasmodium falciparum
N-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)benzyl]benzenesulfonamide	-	Plasmodium falciparum
thienodiazaborine	-	Plasmodium falciparum
thiolactomycin	-	Plasmodium falciparum
triclosan	-	Plasmodium falciparum
[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]acetonitrile	-	Plasmodium falciparum

Organism

Organism	UniProt	Comment	Textmining
Plasmodium falciparum	-	-	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
trans-2,3-dehydracyl-[acyl-carrier protein] + NADH + H+	-	Plasmodium falciparum	acyl-[acyl-carrier protein] + NAD+	-	?

Synonyms

Synonyms	Comment	Organism
enoyl-acyl carrier protein reductase	-	Plasmodium falciparum
ENR	-	Plasmodium falciparum
FabI	-	Plasmodium falciparum
pfENR	-	Plasmodium falciparum

Cofactor

Cofactor	Comment	Organism	Structure
NADH	-	Plasmodium falciparum

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor
0.0000017	-	control	Plasmodium falciparum	artesunate
0.0000087	-	control	Plasmodium falciparum	Chloroquine
0.000057	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	1-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]propane-1,2-dione
0.00012	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzamide
0.00012	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzonitrile
0.00014	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[2-chloro-4-[(trifluoromethyl)sulfonyl]phenoxy]phenol
0.00016	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	2-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]-2-oxoacetamide
0.00017	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	1-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]-2-phenylethane-1,2-dione
0.00018	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(2-chloro-4-nitrophenoxy)phenol
0.00019	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]acetonitrile
0.0002	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(2,4-dichlorophenoxy)phenol
0.0002	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(2-chloro-4-morpholin-4-ylphenoxy)phenol
0.00022	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(2-chloro-4-hydroxyphenoxy)phenol
0.00025	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[2-chloro-4-(morpholin-4-ylcarbonyl)phenoxy]phenol
0.00031	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[2-chloro-4-(methylamino)phenoxy]phenol
0.00036	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	2-(4-amino-2-chlorophenoxy)-5-chlorophenol
0.00038	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzaldehyde
0.000413	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[2-chloro-4-(1H-tetrazol-5-yl)phenoxy]phenol
0.00046	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[2-chloro-4-(dimethylamino)phenoxy]phenol
0.00055	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzoic acid
0.00056	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzoic acid
0.00059	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[2-chloro-4-(naphthalen-1-ylsulfonyl)phenoxy]phenol
0.00068	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(2-chloro-4-piperidin-1-ylphenoxy)phenol
0.0007	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[2-chloro-4-(chloromethyl)phenoxy]phenol
0.0008	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[2-chloro-4-(hydroxymethyl)phenoxy]phenol
0.00081	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(2-chloro-4-pyrrolidin-1-ylphenoxy)phenol
0.0012	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	3-chloro-4-(4-chloro-2-hydroxyphenoxy)-N-hydroxybenzamide
0.0025	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(2-[[(2-phenylethyl)amino]methyl]phenoxy)phenol
0.003	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	2-[4-(benzylamino)-2-chlorophenoxy]-5-chlorophenol
0.0033	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	2-(2-[(benzylamino)methyl]-4-chlorophenoxy)-5-chlorophenol
0.0046	-	experimental value of newly synthesized compound based on in silico prediction	Plasmodium falciparum	N-[(1E)-(3,4-dimethoxyphenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine
0.0061	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[4-chloro-2-[(4-phenylpiperazin-1-yl)methyl]phenoxy]phenol
0.007	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	2-(2-aminophenoxy)-5-chlorophenol
0.007	-	experimental value of newly synthesized compound based on in silico prediction	Plasmodium falciparum	N-[(1E)-(3-nitrophenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine
0.0072	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(4-chloro-2-[1-[(4-chlorobenzyl)amino]-1-methylethyl]phenoxy)phenol
0.009	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(4-chloro-2-[[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenoxy)phenol
0.01	-	above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction	Plasmodium falciparum	2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol
0.01	-	above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction	Plasmodium falciparum	2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol
0.01	-	above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction	Plasmodium falciparum	4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol
0.01	-	above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction	Plasmodium falciparum	4-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol
0.01	-	above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction	Plasmodium falciparum	5-methyl-N-[(1E)-(3-nitrophenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine
0.01	-	above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction	Plasmodium falciparum	N-[(1E)-(2-chlorophenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine
0.01	-	above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction	Plasmodium falciparum	N-[(1E)-(2-chlorophenyl)methylidene]-5-methyl-4-phenyl-1,3-thiazol-2-amine
0.01	-	above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction	Plasmodium falciparum	N-[(1E)-(3,4-dimethoxyphenyl)methylidene]-5-methyl-4-phenyl-1,3-thiazol-2-amine
0.01	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	2-[2-[(benzylamino)methyl]phenoxy]-5-chlorophenol
0.011	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[2-[(naphthalen-1-ylamino)methyl]phenoxy]phenol
0.015	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	N-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)benzyl]benzenesulfonamide
0.018	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	N-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)benzyl]benzamide
0.019	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[4-chloro-2-[(dimethylamino)methyl]phenoxy]phenol
0.022	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(4-chloro-2-[[(4-chlorobenzyl)(methyl)amino]methyl]phenoxy)phenol
0.027	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(4-chloro-2-[1-[(4-chlorobenzyl)(methyl)amino]-1-methylethyl]phenoxy)phenol
0.027	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[4-chloro-2-[(methylamino)methyl]phenoxy]phenol
0.028	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	N-(4-chlorobenzyl)-N-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)benzyl]acetamide
0.035	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-(2-[[(4-chlorobenzyl)amino]methyl]phenoxy)phenol
0.046	-	compound of training and test sets for the CoMFA and CoMSIA studies	Plasmodium falciparum	5-chloro-2-[2-[(naphthalen-2-ylamino)methyl]phenoxy]phenol