Detailed information for compound 431527

Basic information

Technical information
  • TDR Targets ID: 431527
  • Name: 2-[[2-(2-hydroxyanilino)pyrimidin-4-yl]amino] benzoic acid
  • MW: 322.318 | Formula: C17H14N4O3
  • H donors: 4 H acceptors: 5 LogP: 3.68 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccccc1Nc1ccnc(n1)Nc1ccccc1O
  • InChi: 1S/C17H14N4O3/c22-14-8-4-3-7-13(14)20-17-18-10-9-15(21-17)19-12-6-2-1-5-11(12)16(23)24/h1-10,22H,(H,23,24)(H2,18,19,20,21)
  • InChiKey: SVWGGMRWVGJLLS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-(2-hydroxyanilino)-4-pyrimidinyl]amino]benzoic acid
  • 2-[[2-[(2-hydroxyphenyl)amino]pyrimidin-4-yl]amino]benzoic acid
  • 2-[[2-[(2-hydroxyphenyl)amino]-4-pyrimidinyl]amino]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
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
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0155 0.0572 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0154 0.056 0.2085
Loa Loa (eye worm) peptidase family M1 containing protein 0.0341 0.2114 1
Loa Loa (eye worm) hypothetical protein 0.0323 0.1965 0.9295
Brugia malayi hypothetical protein 0.0155 0.0572 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0155 0.0572 0.2129
Brugia malayi Stress-activated protein kinase jnk-1 0.0278 0.1593 0.5931
Toxoplasma gondii aminopeptidase n, putative 0.129 1 0.5
Echinococcus granulosus aminopeptidase N 0.041 0.2686 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.1393 0.659
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0155 0.0572 0.359
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0154 0.056 0.2085
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0155 0.0572 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0155 0.0572 0.2129
Loa Loa (eye worm) matrixin family protein 0.0102 0.0131 0.0619
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0155 0.0572 0.2129
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0155 0.0572 1
Onchocerca volvulus 0.0155 0.0572 0.2129
Loa Loa (eye worm) aminopeptidase N 0.0155 0.0572 0.2705
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0155 0.0572 0.2129
Schistosoma mansoni serine/threonine protein kinase 0.0278 0.1593 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0155 0.0572 0.2129
Loa Loa (eye worm) matrixin family protein 0.0094 0.0061 0.0286
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0155 0.0572 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0155 0.0572 1
Brugia malayi Matrixin family protein 0.0102 0.0131 0.0488
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0155 0.0572 1
Onchocerca volvulus 0.041 0.2686 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0155 0.0572 0.2129
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0278 0.1593 0.5931
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0155 0.0572 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0094 0.0061 0.0225
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0155 0.0572 0.2129
Brugia malayi Peptidase family M1 containing protein 0.0155 0.0572 0.2129
Echinococcus granulosus c-Jun N-terminal kinases 0.0278 0.1593 0.5931
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0155 0.0572 0.2129
Trypanosoma cruzi aminopeptidase, putative 0.0155 0.0572 1
Echinococcus multilocularis aminopeptidase N 0.041 0.2686 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0155 0.0572 1
Toxoplasma gondii aminopeptidase N protein 0.129 1 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.129 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0155 0.0572 0.2129
Entamoeba histolytica aminopeptidase, putative 0.0155 0.0572 0.5
Toxoplasma gondii aminopeptidase N, putative 0.129 1 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0155 0.0572 0.359
Onchocerca volvulus Matrilysin homolog 0.0094 0.0061 0.0225
Brugia malayi Peptidase family M1 containing protein 0.041 0.2686 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0155 0.0572 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0155 0.0572 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0155 0.0572 1
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0278 0.1593 0.7535

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 76 nM Inhibition at human JNK1 at 1uM ChEMBL. 17107797
IC50 (binding) = 76 nM Inhibition at human JNK1 at 1uM ChEMBL. 17107797

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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