TDR Targets

Basic information

Technical information

TDR Targets ID: 19850
Name: 4-[5-chloro-1-[(4-methoxyphenyl)methyl]benzim idazol-2-yl]-3,3-dimethylbutanoic acid
MW: 386.872 | Formula: C21H23ClN2O3
H donors: 1 H acceptors: 3 LogP: 4.62 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)Cn1c(nc2c1ccc(c2)Cl)CC(CC(=O)O)(C)C
InChi: 1S/C21H23ClN2O3/c1-21(2,12-20(25)26)11-19-23-17-10-15(22)6-9-18(17)24(19)13-14-4-7-16(27-3)8-5-14/h4-10H,11-13H2,1-3H3,(H,25,26)
InChiKey: MCBGUYYBZSTRGI-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-[5-chloro-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethyl-butanoic acid
4-[5-chloro-1-[(4-methoxyphenyl)methyl]-2-benzimidazolyl]-3,3-dimethylbutanoic acid
4-(5-chloro-1-p-anisyl-benzimidazol-2-yl)-3,3-dimethyl-butyric acid
4-[5-chloro-1-(4-methoxybenzyl)benzimidazol-2-yl]-3,3-dimethyl-butyric acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thromboxane A2 receptor	Starlite/ChEMBL	References

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	0.0087	0.3715	0.3715
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0132	0.0132
Brugia malayi	Steroid receptor seven-up type 2	0.0007	0.0132	0.0132
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0007	0.0132	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0132	0.0132
Onchocerca volvulus		0.0071	0.2962	1
Onchocerca volvulus		0.0007	0.0132	0.0446
Brugia malayi	nuclear hormone receptor	0.0007	0.0132	0.0132
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0007	0.0132	0.0132
Brugia malayi	nuclear receptor NHR-88	0.0007	0.0132	0.0132
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.2442	0.795
Brugia malayi	photoreceptor-specific nuclear receptor	0.0007	0.0132	0.0132
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0007	0.0132	0.043
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.2442	0.6384
Echinococcus multilocularis	jun protein	0.009	0.3826	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0007	0.0132	0.0345
Echinococcus multilocularis	ecdysone induced protein 78C	0.0007	0.0132	0.0345
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0007	0.0132	0.043
Brugia malayi	steroid hormone receptor	0.0007	0.0132	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0007	0.0132	0.0132
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0007	0.0132	0.043
Schistosoma mansoni	hypothetical protein	0.0073	0.3072	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0007	0.0132	0.0345
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.2442	0.795
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0007	0.0132	0.0132
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0007	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0132	0.0132
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0007	0.0132	0.0132
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0007	0.0132	0.043
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0007	0.0132	0.043
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0007	0.0132	0.0132
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0007	0.0132	0.0345
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0007	0.0132	0.0345
Echinococcus granulosus	jun protein	0.009	0.3826	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0007	0.0132	0.0132
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0007	0.0132	0.0345
Schistosoma mansoni	retinoic acid receptor RXR	0.0007	0.0132	0.043
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0007	0.0132	0.0345
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0007	0.0132	0.0446
Brugia malayi	hypothetical protein	0.0071	0.2962	0.2962
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0007	0.0132	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0007	0.0132	0.0132
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2442	0.5
Brugia malayi	bZIP transcription factor family protein	0.009	0.3826	0.3826
Schistosoma mansoni	jun-related protein	0.0073	0.3072	1
Schistosoma mansoni	thyroid hormone receptor	0.0007	0.0132	0.043
Onchocerca volvulus	Bile acid receptor homolog	0.0007	0.0132	0.0446
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0007	0.0132	0.043
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.2442	0.6384
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.009	0.3826	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0007	0.0132	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0007	0.0132	0.0132
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0007	0.0132	0.043
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0007	0.0132	0.0345
Echinococcus multilocularis	FTZ F1 alpha	0.0007	0.0132	0.0345
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0007	0.0132	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0007	0.0132	0.0132
Schistosoma mansoni	nuclear hormone receptor	0.0007	0.0132	0.043
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0007	0.0132	0.0345
Schistosoma mansoni	thyroid hormone receptor	0.0007	0.0132	0.043
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0132	0.0132
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.2442	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0007	0.0132	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0132	0.0132
Echinococcus granulosus	FTZ F1 alpha	0.0007	0.0132	0.0345
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0007	0.0132	0.0345
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0007	0.0132	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0007	0.0132	0.0132
Loa Loa (eye worm)	steroid hormone receptor	0.0007	0.0132	0.0132
Brugia malayi	Nuclear hormone receptor-like 1	0.0007	0.0132	0.0132
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0007	0.0132	0.0345
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0007	0.0132	0.0132
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0007	0.0132	0.0132
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.2442	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0132	0.0132
Onchocerca volvulus	Protein ultraspiracle homolog	0.0007	0.0132	0.0446
Brugia malayi	ecdysteroid receptor	0.0007	0.0132	0.0132
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2442	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.009	0.3826	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0007	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0132	0.0132
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0007	0.0132	0.0345
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0007	0.0132	0.0132
Schistosoma mansoni	RAR-like nuclear receptor	0.0007	0.0132	0.043
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.2442	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0007	0.0132	0.0132
Schistosoma mansoni	coup transcription factor	0.0007	0.0132	0.043
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0007	0.0132	0.0345
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0007	0.0132	0.0345
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.2442	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0228	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 95 %	Tested in vitro for percent inhibition against TXA2 / PGH-2 receptor using [125I]-PTA-OH in human platelets at 10 e-7 M	ChEMBL.	8487256
Inhibition (binding)	= 95 %	Tested in vitro for percent inhibition against TXA2 / PGH-2 receptor using [125I]-PTA-OH in human platelets at 10 e-7 M	ChEMBL.	8487256
Inhibition (binding)	= 100 %	In vitro for percent inhibition against TXA2 / PGH-2 receptor using [125I]-PTA-OH in human platelets at 10 e-5 M	ChEMBL.	8487256
Inhibition (binding)	= 100 %	In vitro for percent inhibition against TXA2 / PGH-2 receptor using [125I]-PTA-OH in human platelets at 10 e-5 M	ChEMBL.	8487256
Ki (binding)	= 0.02 uM	Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]-PTA-OH binding affinity to human platelets	ChEMBL.	8487256
Ki (binding)	= 0.02 uM	Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]-PTA-OH binding affinity to human platelets	ChEMBL.	8487256

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: CHEMBL418552
PubChem: 14953097

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 19850