Detailed information for compound 461409

Basic information

Technical information
  • TDR Targets ID: 461409
  • Name: methyl 4-chloro-2-[(2-methylbenzoyl)amino]ben zoate
  • MW: 303.74 | Formula: C16H14ClNO3
  • H donors: 1 H acceptors: 2 LogP: 4.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1NC(=O)c1ccccc1C)Cl
  • InChi: 1S/C16H14ClNO3/c1-10-5-3-4-6-12(10)15(19)18-14-9-11(17)7-8-13(14)16(20)21-2/h3-9H,1-2H3,(H,18,19)
  • InChiKey: DLXOOHLNZYTULU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-chloro-2-[[o-tolyl(oxo)methyl]amino]benzoic acid methyl ester
  • methyl 4-chloro-2-[(2-methylphenyl)carbonylamino]benzoate
  • 4-chloro-2-(o-toluoylamino)benzoic acid methyl ester
  • 4-chloro-2-[[(2-methylphenyl)-oxomethyl]amino]benzoic acid methyl ester
  • 4-chloro-2-[(2-methylbenzoyl)amino]benzoic acid methyl ester

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.028 0.0647 0.5951
Trichomonas vaginalis aldehyde oxidase, putative 0.0594 0.1865 1
Giardia lamblia Kinase, STE STE20 0.0269 0.0604 1
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.0269 0.0604 0.0091
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.2691 1 1
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0269 0.0604 1
Echinococcus multilocularis dual specificity mitogen activated protein 0.0269 0.0604 0.0091
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.2691 1 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.028 0.0647 0.5951
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0201 0.0338 0.5229
Trichomonas vaginalis STE family protein kinase 0.0269 0.0604 0.0639
Trichomonas vaginalis STE family protein kinase 0.0269 0.0604 0.0639
Trichomonas vaginalis STE family protein kinase 0.0269 0.0604 0.0639
Schistosoma mansoni serine/threonine protein kinase 0.2691 1 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0201 0.0338 0.3111
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0176 0.0243 0.2238
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0594 0.1865 1
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.0269 0.0604 0.0091
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0201 0.0338 0.3111
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0594 0.1865 1
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0394 0.1087 1
Echinococcus granulosus MAP kinase activated protein kinase 2 0.2691 1 1
Echinococcus granulosus dual specificity mitogen activated protein 0.0269 0.0604 0.0091
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.028 0.0647 1
Schistosoma mansoni protein kinase 0.0269 0.0604 0.0091
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0269 0.0604 1
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0269 0.0604 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0247 0.0518 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.3 uM Anticoagulant activity assessed as inhibition of arachidonic acid induced rabbit platelet aggregation ChEMBL. 17197180
IC50 (functional) > 40 uM Antiinflammatory activity in neutophils assessed as inhibition of oxygen radical generation ChEMBL. 17197180
IC50 (functional) > 40 uM Antiinflammatory activity in neutorphil assessed as inhibition of fMLP induced elastase release ChEMBL. 17197180
IC50 (functional) > 100 uM Anticoagulant activity assessed as inhibition of thrombin induced rabbit platelet aggregation ChEMBL. 17197180

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

Bibliographic References

1 literature reference was collected for this gene.

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