TDR Targets

Basic information

Technical information

TDR Targets ID: 234344
Name: 1-[[4-(4-chlorophenyl)-1H-pyrrol-3-yl]-(4-phe nylphenyl)methyl]imidazole
MW: 409.91 | Formula: C26H20ClN3
H donors: 1 H acceptors: 1 LogP: 5.97 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)c1c[nH]cc1C(n1cncc1)c1ccc(cc1)c1ccccc1
InChi: 1S/C26H20ClN3/c27-23-12-10-21(11-13-23)24-16-29-17-25(24)26(30-15-14-28-18-30)22-8-6-20(7-9-22)19-4-2-1-3-5-19/h1-18,26,29H
InChiKey: HWSJKRRNBGOLBM-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

170938-95-1
1H-Imidazole, 1-((1,1'-biphenyl)-4-yl(4-(4-chlorophenyl)-1H-pyrrol-3-yl)methyl)-
1H-Imidazole, 1-[[1,1'-biphenyl]-4-yl[4-(4-chlorophenyl)-1H-pyrrol-3-yl]methyl]-
AIDS-045436
AIDS045436

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	0.0056	0.2543	0.2543
Chlamydia trachomatis	dihydrofolate reductase	0.0177	1	1
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0056	0.2543	0.1903
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0068	0.326	0.5
Schistosoma mansoni	hypothetical protein	0.0173	0.9791	0.9773
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0038	0.1447	0.1447
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1447	0.1447
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0068	0.326	1
Onchocerca volvulus	Putative organic anion transporter	0.0056	0.2543	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0177	1	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2543	0.2543
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0585	0.0387
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1447	0.1447
Brugia malayi	intermediate filament protein	0.0028	0.0791	0.0791
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0206	0.0206
Brugia malayi	sodium-independent organic anion transporter family protein	0.0056	0.2543	0.2543
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0585	0.0387
Echinococcus granulosus	follistatin	0.0038	0.1447	0.0712
Onchocerca volvulus		0.0056	0.2543	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0585	0.0585
Toxoplasma gondii	transporter, major facilitator family protein	0.0056	0.2543	0.6046
Onchocerca volvulus	Putative organic anion transporter	0.0056	0.2543	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0791	0.0791
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0585	0.0446
Brugia malayi	sodium-independent organic anion transporter family protein	0.0056	0.2543	0.2543
Onchocerca volvulus		0.0028	0.0791	0.1051
Brugia malayi	hypothetical protein	0.0056	0.2543	0.2543
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0177	1	1
Loa Loa (eye worm)	agrin synaptic family protein	0.0038	0.1447	0.1447
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0585	0.0387
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0585	0.0585
Echinococcus granulosus	agrin	0.0038	0.1447	0.0712
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0068	0.326	1
Loa Loa (eye worm)	dihydrofolate reductase	0.0177	1	1
Brugia malayi	Dihydrofolate reductase	0.0177	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0206	0.0206
Onchocerca volvulus		0.0038	0.1447	0.4401
Schistosoma mansoni	agrin	0.0038	0.1447	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0206	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0027	0.076	0.076
Onchocerca volvulus		0.0056	0.2543	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0585	0.0446
Echinococcus multilocularis	agrin	0.0038	0.1447	0.0712
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0056	0.2543	0.1903
Loa Loa (eye worm)	kazal-type serine protease inhibitor domain-containing protein	0.0038	0.1447	0.1447
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0585	0.0585
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0068	0.326	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0791	0.0791
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0585	0.0585
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0585	0.5
Brugia malayi	SPARC precursor	0.0038	0.1447	0.1447
Echinococcus multilocularis	follistatin	0.0038	0.1447	0.0712
Echinococcus multilocularis	geminin	0.0173	0.9791	0.9773
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2543	0.2543
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0791	0.0791
Brugia malayi	prostaglandin transporter	0.0056	0.2543	0.2543
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0206	0.0206
Brugia malayi	secreted modular calcium-binding protein 1	0.0038	0.1447	0.1447
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1447	0.1447
Schistosoma mansoni	organic anion transporter	0.0056	0.2543	0.1903
Onchocerca volvulus		0.0056	0.2543	1
Onchocerca volvulus		0.0056	0.2543	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0791	0.0791
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0177	1	1
Echinococcus granulosus	geminin	0.0173	0.9791	0.9773
Brugia malayi	sodium-independent organic anion transporter family protein	0.0056	0.2543	0.2543
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0038	0.1447	0.1447
Echinococcus multilocularis	dihydrofolate reductase	0.0177	1	1
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0056	0.2543	0.2543
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0585	0.0387
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0585	0.0387
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0585	0.0387
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0585	0.5
Schistosoma mansoni	organic anion transporter	0.0056	0.2543	0.1903
Onchocerca volvulus		0.0056	0.2543	1
Brugia malayi	hypothetical protein	0.0056	0.2543	0.2543
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0068	0.326	1
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0056	0.2543	0.1903
Echinococcus multilocularis	expressed protein	0.0038	0.1447	0.0712
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0206	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2543	0.2543
Onchocerca volvulus		0.0028	0.0791	0.1051
Echinococcus granulosus	dihydrofolate reductase	0.0177	1	1
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0056	0.2543	0.1903
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0585	0.0585
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2543	0.2543
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0585	0.0585
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0068	0.326	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2543	0.2543
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1447	0.1447
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0585	0.5
Schistosoma mansoni	hypothetical protein	0.0173	0.9791	0.9773
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0585	0.0387
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0038	0.1447	0.1447
Onchocerca volvulus	Putative organic anion transporter	0.0056	0.2543	1
Schistosoma mansoni	dihydrofolate reductase	0.0177	1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0585	0.0387
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2543	0.2543
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0206	0.0062
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0038	0.1447	0.1447
Schistosoma mansoni	follistatin	0.0038	0.1447	0.0712

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	> 26.5 ug ml-1	Inhibitory activity against Candida albicans (40 clinical isolates), determined at pH-5.8	ChEMBL.	7473549
MIC (functional)	> 26.5 ug ml-1	Inhibitory activity against Candida albicans (40 clinical isolates), determined at pH-5.8	ChEMBL.	7473549
MIC (functional)	= 28.4 ug ml-1	Inhibitory activity against Candida. species. (40 clinical isolates), determined at pH-5.8	ChEMBL.	7473549
MIC (functional)	> 150 ug ml-1	Inhibitory activity against Candida albicans (40 clinical isolates), determined at pH-7.2	ChEMBL.	7473549
MIC (functional)	> 150 ug ml-1	Inhibitory activity against Candida albicans (40 clinical isolates), determined at pH-7.2	ChEMBL.	7473549
MIC (functional)	> 352.1 ug ml-1	Inhibitory activity against Candida. species. (40 clinical isolates), determined at pH-7.2	ChEMBL.	7473549
MIC50 (functional)	= 8 ug ml-1	50% inhibitory activity against Candida albicans (40 clinical isolates) determined at pH-5.8	ChEMBL.	7473549
MIC50 (functional)	= 8 ug ml-1	50% inhibitory activity against Candida albicans (40 clinical isolates) determined at pH-5.8	ChEMBL.	7473549
MIC50 (functional)	= 32 ug ml-1	Inhibitory activity against Candida .species (40 clinical isolates), determined at pH-5.8	ChEMBL.	7473549
MIC50 (functional)	= 64 ug ml-1	50% inhibitory activity against Candida albicans (40 clinical isolates) determined at pH-7.2	ChEMBL.	7473549
MIC50 (functional)	= 64 ug ml-1	50% inhibitory activity against Candida albicans (40 clinical isolates) determined at pH-7.2	ChEMBL.	7473549
MIC50 (functional)	> 256 ug ml-1	50% inhibitory activity against the Candida. species (40 clinical isolates) was determined at pH-7.2	ChEMBL.	7473549
MIC90 (functional)	= 128 ug ml-1	Inhibitory activity against Candida .species (40 clinical isolates), determined at pH-5.8	ChEMBL.	7473549
MIC90 (functional)	= 256 ug ml-1	Inhibitory activity against the Candida albicans (40 clinical isolates), determined at pH-7.2	ChEMBL.	7473549
MIC90 (functional)	> 256 ug ml-1	90% inhibitory activity against Candida. species (40 clinical isolates) determined at pH-7.2	ChEMBL.	7473549
MIC90 (functional)	= 256 ug ml-1	Inhibitory activity against the Candida albicans (40 clinical isolates), determined at pH-5.8	ChEMBL.	7473549
MIC90 (functional)	= 256 ug ml-1	Inhibitory activity against the Candida albicans (40 clinical isolates), determined at pH-7.2	ChEMBL.	7473549
MIC90 (functional)	= 256 ug ml-1	Inhibitory activity against the Candida albicans (40 clinical isolates), determined at pH-5.8	ChEMBL.	7473549
R (functional)	= 0 %	Percent resistance against Candida albicans (40 clinical isolates) at 256 micro g/mL (pH=5.8), activity is expressed as R%.	ChEMBL.	7473549
R (functional)	= 0 %	Resistance against all Candida. species (40 clinical isolates) at 256 micro g/mL (pH=5.8). Activity is expressed as R%.	ChEMBL.	7473549
R (functional)	= 0 %	Percent resistance against Candida albicans (40 clinical isolates) at 256 micro g/mL (pH=5.8), activity is expressed as R%.	ChEMBL.	7473549
R (functional)	= 40 %	Resistance against Candida. albicans (40 clinical isolates) at 256 microg/mL (pH=7.2), activity is expressed as R%.	ChEMBL.	7473549
R (functional)	= 40 %	Resistance against Candida. albicans (40 clinical isolates) at 256 microg/mL (pH=7.2), activity is expressed as R%.	ChEMBL.	7473549
R (functional)	= 60 %	Percent resistance against all Candida. species (40 clinical isolates) at 256 micro g/mL (pH=7.2), activity is expressed as R%.	ChEMBL.	7473549

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: CHEMBL335240
PubChem: 465972

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 234344