TDR Targets

Basic information

Technical information

TDR Targets ID: 102964
Name: 4-[(4-thiophen-3-ylimidazol-1-yl)methyl]anili ne
MW: 255.338 | Formula: C14H13N3S
H donors: 1 H acceptors: 1 LogP: 2.27 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ccc(cc1)Cn1cnc(c1)c1cscc1
InChi: 1S/C14H13N3S/c15-13-3-1-11(2-4-13)7-17-8-14(16-10-17)12-5-6-18-9-12/h1-6,8-10H,7,15H2
InChiKey: LHODHAYQPAPVED-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

4-[[4-(3-thienyl)imidazol-1-yl]methyl]aniline
4-[[4-(3-thienyl)-1-imidazolyl]methyl]aniline
[4-[[4-(3-thienyl)imidazol-1-yl]methyl]phenyl]amine
Disubstituted imidazole 20

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	enoyl-[acyl-carrier-protein] reductase, NADH-dependent	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium falciparum	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium yoelii	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium knowlesi	enoyl-acyl carrier reductase, putative	Get druggable targets OG5_130466	All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	Get druggable targets OG5_130466	All targets in OG5_130466
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium vivax	enoyl-acyl carrier protein reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Trichomonas vaginalis	hypothetical protein	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium berghei	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Neospora caninum	enoyl-acyl carrier reductase, putative	Get druggable targets OG5_130466	All targets in OG5_130466
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	Get druggable targets OG5_130466	All targets in OG5_130466

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0015	0.0172	0.0678
Brugia malayi	hypothetical protein	0.0212	0.9443	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0172	0.0182
Echinococcus granulosus	lipoxygenase domain containing protein	0.0212	0.9443	1
Plasmodium falciparum	lysophospholipase, putative	0.0065	0.2533	0.2533
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0015	0.0172	0.0172
Onchocerca volvulus		0.0212	0.9443	1
Trypanosoma brucei	oxidoreductase-like protein	0.0015	0.0172	0.0678
Mycobacterium tuberculosis	Possible oxidoreductase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Schistosoma mansoni	dihydropteridine reductase	0.0015	0.0172	0.0182
Mycobacterium tuberculosis	Possible oxidoreductase	0.0015	0.0172	0.0172
Echinococcus multilocularis	Polycystic kidney disease protein	0.0212	0.9443	1
Leishmania major	3-oxoacyl-ACP reductase, putative	0.0015	0.0172	0.0678
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0212	0.9443	1
Schistosoma mansoni	hypothetical protein	0.0212	0.9443	1
Schistosoma mansoni	fatty-acid amide hydrolase	0.0095	0.3952	0.4185
Trypanosoma cruzi	monoglyceride lipase, putative	0.0065	0.2533	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Plasmodium falciparum	lysophospholipase, putative	0.0065	0.2533	0.2533
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0065	0.2533	1
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0015	0.0172	0.0182
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0065	0.2533	0.2533
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0223	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Brugia malayi	hypothetical protein	0.0212	0.9443	1
Schistosoma mansoni	amidase	0.0095	0.3952	0.4185
Mycobacterium tuberculosis	Probable dehydrogenase/reductase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0015	0.0172	0.0172
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0223	1	1
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0065	0.2533	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Plasmodium vivax	PST-A protein	0.0065	0.2533	0.2533
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0011	0	0.5
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0015	0.0172	0.0182
Mycobacterium tuberculosis	Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase)	0.0015	0.0172	0.0172
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0212	0.9443	1
Schistosoma mansoni	loxhd1	0.0212	0.9443	1
Plasmodium falciparum	esterase, putative	0.0065	0.2533	0.2533
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0015	0.0172	0.0172
Wolbachia endosymbiont of Brugia malayi	Short-chain alcohol dehydrogenase family enzyme	0.0015	0.0172	0.0172
Mycobacterium tuberculosis	Probable oxidoreductase	0.0015	0.0172	0.0172
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0095	0.3952	0.4185
Echinococcus granulosus	Polycystic kidney disease protein	0.0212	0.9443	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Schistosoma mansoni	polycystin 1-related	0.0212	0.9443	1
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0015	0.0172	0.0172
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0015	0.0172	0.0182
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	lysophospholipase	0.0065	0.2533	0.2533
Schistosoma mansoni	rab6-interacting	0.0212	0.9443	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Trypanosoma brucei	pteridine reductase 1	0.0015	0.0172	0.0678
Echinococcus multilocularis	RUN	0.0212	0.9443	1
Mycobacterium leprae	POSSIBLE OXIDOREDUCTASE	0.0015	0.0172	0.0172
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0015	0.0172	0.0182
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0015	0.0172	0.0182
Loa Loa (eye worm)	oxidoreductase	0.0015	0.0172	0.0182
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0015	0.0172	0.0182
Trichomonas vaginalis	hypothetical protein	0.0223	1	1
Loa Loa (eye worm)	hypothetical protein	0.0212	0.9443	1
Trypanosoma brucei	monoglyceride lipase, putative	0.0065	0.2533	1
Brugia malayi	Doublecortin family protein	0.0212	0.9443	1
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0223	1	1
Echinococcus granulosus	RUN	0.0212	0.9443	1
Plasmodium vivax	multidomain scavenger receptor, putative	0.0212	0.9443	0.9443
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Loa Loa (eye worm)	doublecortin family protein	0.0212	0.9443	1
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0015	0.0172	0.0678
Schistosoma mansoni	rab6-interacting	0.0212	0.9443	1
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0015	0.0172	0.0172
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0015	0.0172	0.0678
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0015	0.0172	0.0678
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0095	0.3952	0.4185
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Leishmania major	monoglyceride lipase, putative	0.0065	0.2533	1
Plasmodium falciparum	LCCL domain-containing protein	0.0212	0.9443	0.9443
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0095	0.3952	0.4185
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0095	0.3952	0.4185
Plasmodium falciparum	lysophospholipase, putative	0.0065	0.2533	0.2533
Mycobacterium leprae	3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI	0.0015	0.0172	0.0172
Mycobacterium tuberculosis	Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase)	0.0015	0.0172	0.0172
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0015	0.0172	0.0172
Mycobacterium tuberculosis	Possible lysophospholipase	0.0065	0.2533	0.2533
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0015	0.0172	0.0678
Chlamydia trachomatis	oxoacy-ACP reductase	0.0015	0.0172	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0212	0.9443	1
Onchocerca volvulus		0.0212	0.9443	1
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0223	1	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	hypothetical protein	0.0065	0.2533	0.2533
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0015	0.0172	0.0172
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0223	1	1
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0015	0.0172	0.0172
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0223	1	1
Mycobacterium ulcerans	oxidoreductase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Trypanosoma brucei	monoglyceride lipase, putative	0.0065	0.2533	1
Brugia malayi	amidase	0.0095	0.3952	0.4185
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Mycobacterium ulcerans	20-beta-hydroxysteroid dehydrogenase FabG3	0.0015	0.0172	0.0172
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0223	1	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0015	0.0172	0.0172
Leishmania major	oxidoreductase-like protein	0.0015	0.0172	0.0678
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Leishmania major	pteridine reductase 1	0.0015	0.0172	0.0678
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0015	0.0172	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0095	0.3952	0.4185
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0015	0.0172	0.0182
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0015	0.0172	0.0678
Schistosoma mansoni	lipoxygenase	0.0212	0.9443	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0212	0.9443	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0015	0.0172	0.0172

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.03 uM	Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.	ChEMBL.	11514139
IC50 (binding)	= 2.03 uM	Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.	ChEMBL.	11514139
IC50 (binding)	= 5.14 uM	Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.	ChEMBL.	11514139
IC50 (binding)	= 5.14 uM	Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.	ChEMBL.	11514139
MIC (functional)	> 64 ug ml-1	Antibacterial activity against Staphylococcus aureus Oxford.	ChEMBL.	11514139
MIC (functional)	> 64 ug ml-1	Antibacterial activity against Moraxella catarrhalis 1502	ChEMBL.	11514139

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL62542
PubChem: 6539902

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 102964