TDR Targets

Basic information

Technical information

TDR Targets ID: 104312
Name: 1-[(4-methoxyphenyl)methyl]-4-thiophen-3-ylim idazole
MW: 270.349 | Formula: C15H14N2OS
H donors: 0 H acceptors: 1 LogP: 2.92 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)Cn1cnc(c1)c1cscc1
InChi: 1S/C15H14N2OS/c1-18-14-4-2-12(3-5-14)8-17-9-15(16-11-17)13-6-7-19-10-13/h2-7,9-11H,8H2,1H3
InChiKey: QYDUUGDHAIAMCD-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

1-[(4-methoxyphenyl)methyl]-4-(3-thienyl)imidazole
1-[(4-methoxyphenyl)methyl]-4-thiophen-3-yl-imidazole
1-p-anisyl-4-(3-thienyl)imidazole
1-(4-methoxybenzyl)-4-(3-thienyl)imidazole
Disubstituted imidazole 21

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 yoelii	enoyl-acyl carrier 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
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
Plasmodium vivax	enoyl-acyl carrier protein 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
Neospora caninum	enoyl-acyl carrier reductase, putative	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
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	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
Plasmodium falciparum	enoyl-acyl carrier 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

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
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1125	0.1293
Brugia malayi	Dihydrofolate reductase	0.0025	0.045	0.0518
Echinococcus granulosus	fetal alzheimer antigen falz	0.0021	0.0301	0.1403
Mycobacterium ulcerans	thymidylate synthase	0.006	0.2148	0.2171
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0025	0.045	0.0455
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.006	0.2148	0.2171
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.157	0.4734
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.006	0.2148	1
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0223	0.9894	1
Onchocerca volvulus		0.0028	0.0632	0.0632
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.157	0.1587
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0029	0.0645	0.1945
Schistosoma mansoni	bromodomain containing protein	0.006	0.2145	0.9985
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0223	0.9894	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0992	0.114
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0045	0.1404	0.6535
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0021	0.0301	0.1403
Brugia malayi	Pre-SET motif family protein	0.0028	0.0632	0.0727
Echinococcus multilocularis	thymidylate synthase	0.006	0.2148	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0085	0.3317	0.3353
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0016	0.0053	0.0246
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0048	0.157	0.1587
Brugia malayi	thymidylate synthase	0.006	0.2148	0.2469
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.006	0.2148	0.2171
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0198	0.8699	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0021	0.0301	0.1403
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.157	0.1587
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0898	0.0908
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.157	0.1805
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0898	0.0908
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.157	0.1805
Loa Loa (eye worm)	dihydrofolate reductase	0.0025	0.045	0.0518
Brugia malayi	Bromodomain containing protein	0.0071	0.2675	0.3075
Loa Loa (eye worm)	hypothetical protein	0.0067	0.2481	0.2853
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0027	0.0582	0.2711
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0215	0.0247
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0045	0.1404	0.6535
Loa Loa (eye worm)	hypothetical protein	0.0048	0.157	0.1805
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.157	0.1587
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1404	0.1614
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0028	0.0632	0.0639
Schistosoma mansoni	zinc finger protein	0.0019	0.0167	0.0778
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0223	0.9894	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0085	0.3317	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0028	0.0632	0.2942
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0028	0.0632	0.2942
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0048	0.157	0.1587
Echinococcus granulosus	zinc finger protein	0.0019	0.0167	0.0778
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0048	0.157	0.1587
Echinococcus granulosus	dihydrofolate reductase	0.0025	0.045	0.2096
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0223	0.9894	1
Plasmodium vivax	SET domain protein, putative	0.0028	0.0632	0.0639
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0048	0.157	0.1587
Trichomonas vaginalis	set domain proteins, putative	0.0226	1	1
Chlamydia trachomatis	dihydrofolate reductase	0.0025	0.045	0.0455
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0223	0.9894	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0057	0.1983	0.923
Echinococcus multilocularis	dihydrofolate reductase	0.0025	0.045	0.2096
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0085	0.3317	0.3353
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0048	0.157	0.1587
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0045	0.1404	0.6535
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0898	0.0908
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0081	0.0093
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.157	0.4734
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0048	0.157	0.1587
Loa Loa (eye worm)	hypothetical protein	0.0048	0.157	0.1805
Brugia malayi	dihydrofolate reductase family protein	0.0025	0.045	0.0518
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0016	0.0053	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1211	0.1392
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0025	0.045	0.0455
Echinococcus granulosus	thymidylate synthase	0.006	0.2148	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0085	0.3317	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.157	0.4734
Mycobacterium tuberculosis	Hypothetical protein	0.0029	0.0645	0.0652
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0016	0.0053	0.0246
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0028	0.0632	0.2942
Brugia malayi	PHD-finger family protein	0.0024	0.0408	0.047
Onchocerca volvulus		0.006	0.2148	0.2148
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0034	0.0907	0.4223
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0036	0.0992	0.1002
Mycobacterium ulcerans	hypothetical protein	0.0048	0.157	0.1587
Brugia malayi	hypothetical protein	0.0029	0.0645	0.0742
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.157	0.1805
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0223	0.9894	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0036	0.0992	0.1002
Brugia malayi	Bromodomain containing protein	0.0036	0.1014	0.1166
Loa Loa (eye worm)	hypothetical protein	0.0048	0.157	0.1805
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0085	0.3317	0.3353
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0223	0.9894	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0048	0.157	0.1587
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0992	0.114
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0048	0.157	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1018	0.117
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0048	0.157	0.1587
Onchocerca volvulus		0.0048	0.157	0.157
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0025	0.045	0.0455
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0048	0.157	1
Schistosoma mansoni	dihydrofolate reductase	0.0025	0.045	0.2096
Brugia malayi	Pre-SET motif family protein	0.0198	0.8699	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0992	0.114
Echinococcus multilocularis	zinc finger protein	0.0019	0.0167	0.0778
Plasmodium falciparum	acyl-CoA synthetase	0.0036	0.0992	0.1002
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0057	0.1983	0.923
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0016	0.0053	0.0246
Loa Loa (eye worm)	thymidylate synthase	0.006	0.2148	0.2469
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0898	0.0908
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0034	0.0907	0.4223
Entamoeba histolytica	acyl-coA synthetase, putative	0.0048	0.157	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0036	0.0992	0.1002
Schistosoma mansoni	hypothetical protein	0.002	0.0215	0.1001
Trichomonas vaginalis	hypothetical protein	0.0223	0.9894	0.9887
Echinococcus granulosus	histone lysine methyltransferase setb	0.0045	0.1404	0.6535
Plasmodium vivax	acyl-CoA synthetase, putative	0.0036	0.0992	0.1002
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0223	0.9894	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0085	0.3317	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0992	0.114
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0992	0.114

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.9 uM	Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.	ChEMBL.	11514139
IC50 (binding)	= 1.9 uM	Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.	ChEMBL.	11514139
IC50 (binding)	= 9.4 uM	Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.	ChEMBL.	11514139
IC50 (binding)	= 9.4 uM	Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.	ChEMBL.	11514139
MIC (functional)	= 16 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: CHEMBL65913
PubChem: 6539903

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 104312