Detailed information for compound 116085

Basic information

Technical information
  • TDR Targets ID: 116085
  • Name: 5-[4-(2,4-dichlorophenyl)phenyl]-1-pyridin-2- ylpyrazole-3-carboxylic acid
  • MW: 410.253 | Formula: C21H13Cl2N3O2
  • H donors: 1 H acceptors: 4 LogP: 5.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)c1ccc(cc1)c1cc(nn1c1ccccn1)C(=O)O
  • InChi: 1S/C21H13Cl2N3O2/c22-15-8-9-16(17(23)11-15)13-4-6-14(7-5-13)19-12-18(21(27)28)25-26(19)20-3-1-2-10-24-20/h1-12H,(H,27,28)
  • InChiKey: WEHXTYFZRAPTMR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[4-(2,4-dichlorophenyl)phenyl]-1-(2-pyridyl)pyrazole-3-carboxylic acid
  • 5-[4-(2,4-dichlorophenyl)phenyl]-1-(2-pyridyl)-3-pyrazolecarboxylic acid
  • 5-[4-(2,4-dichlorophenyl)phenyl]-1-pyridin-2-yl-pyrazole-3-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens methionyl-tRNA synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans likely tRNA synthetase similar to S. cerevisiae MES1 (YGR264C) cytoplasmic methionyl tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma mansoni methionine-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Babesia bovis methionyl-tRNA synthetase, putative Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma japonicum Methionyl-tRNA synthetase, cytoplasmic, putative Get druggable targets OG5_127626 All targets in OG5_127626
Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma japonicum ko:K01874 methionyl-tRNA synthetase [EC6.1.1.10], putative Get druggable targets OG5_127626 All targets in OG5_127626
Chlamydia trachomatis methionine--tRNA ligase Get druggable targets OG5_127626 All targets in OG5_127626
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic Get druggable targets OG5_127626 All targets in OG5_127626
Entamoeba histolytica methionyl-tRNA synthetase, putative Get druggable targets OG5_127626 All targets in OG5_127626
Treponema pallidum methionyl-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 Get druggable targets OG5_127626 All targets in OG5_127626
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127626 All targets in OG5_127626
Candida albicans likely tRNA synthetase similar to S. cerevisiae MES1 (YGR264C) cytoplasmic methionyl tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626

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
Loa Loa (eye worm) hypothetical protein 0.0026 0.1699 0.1699
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0013 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0026 0.1699 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0855 0.0985
Echinococcus granulosus glycyl tRNA synthetase 0.0062 0.637 0.7344
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.1699 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.1699 0.1699
Loa Loa (eye worm) hypothetical protein 0.0019 0.0855 0.0855
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0718 0.4226
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.1699 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.1699 1
Chlamydia trachomatis methionine--tRNA ligase 0.008 0.8674 1
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0013 0 0.5
Brugia malayi glycyl-tRNA synthetase 0.0062 0.637 0.7344
Schistosoma mansoni methionine-tRNA synthetase 0.008 0.8674 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.1699 0.1959
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.009 1 1
Loa Loa (eye worm) glycyl-tRNA synthetase 0.0062 0.637 0.637
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0067 0.7031 0.7031
Loa Loa (eye worm) hypothetical protein 0.0026 0.1699 0.1699
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.1699 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.1699 1
Brugia malayi methionyl-tRNA synthetase 0.008 0.8674 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.1699 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.1699 0.1959
Giardia lamblia Leucyl-tRNA synthetase 0.0013 0 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.1699 1
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.0013 0 0.5
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.008 0.8674 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0855 0.0855
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.0855 0.5028
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.008 0.8674 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0855 0.5028
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0062 0.637 0.7344
Loa Loa (eye worm) hypothetical protein 0.0019 0.0855 0.0855
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.1699 1
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0855 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0855 0.0855
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0855 0.0855
Loa Loa (eye worm) bifunctional aminoacyl-tRNA synthetase 0.0062 0.637 0.637
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.1699 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0855 1
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.008 0.8674 0.8402
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.1699 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0718 0.4226
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.1699 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.1699 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0718 0.4226
Treponema pallidum methionyl-tRNA synthetase 0.008 0.8674 1
Toxoplasma gondii tRNA ligases class I (M) protein 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.1699 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.1699 0.1959
Giardia lamblia Methionyl-tRNA synthetase 0.0013 0 0.5
Onchocerca volvulus 0.0026 0.1699 0.5
Echinococcus multilocularis glycyl tRNA synthetase 0.0062 0.637 0.7344
Schistosoma mansoni glycyl-tRNA synthetase 0.0062 0.637 0.7344
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0718 0.4226
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.8674 0.8674
Toxoplasma gondii methionyl-tRNA synthetase 0.0013 0 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.1699 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.63 uM Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS) ChEMBL. 12798340
IC50 (binding) = 0.63 uM Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS) ChEMBL. 12798340
IC50 (binding) = 1.93 uM Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS) ChEMBL. 12798340
IC50 (binding) = 1.93 uM Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS) ChEMBL. 12798340
IC50 (binding) > 100 uM Inhibitory activity against human methionyl-tRNA synthetase (hMetRS). ChEMBL. 12798340
IC50 (binding) > 100 uM Inhibitory activity against human methionyl-tRNA synthetase (hMetRS). ChEMBL. 12798340
Ratio (binding) > 159 Selectivity ratio for inhibition of human Methionyl-tRNA synthetase to that of Staphylococcus aureus Methionyl-tRNA synthetase. ChEMBL. 12798340

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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