Detailed information for compound 431539

Basic information

Technical information
  • TDR Targets ID: 431539
  • Name: 2-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl ]amino]benzoic acid
  • MW: 391.423 | Formula: C21H21N5O3
  • H donors: 3 H acceptors: 4 LogP: 3.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccccc1Nc1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
  • InChi: 1S/C21H21N5O3/c27-20(28)17-3-1-2-4-18(17)24-19-9-10-22-21(25-19)23-15-5-7-16(8-6-15)26-11-13-29-14-12-26/h1-10H,11-14H2,(H,27,28)(H2,22,23,24,25)
  • InChiKey: CQEYCBQCCXTCKH-UHFFFAOYSA-N  


Substructure search Similarity search

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Synonyms

  • 2-[[2-(4-morpholinoanilino)pyrimidin-4-yl]amino]benzoic acid
  • 2-[[2-(4-morpholinoanilino)-4-pyrimidinyl]amino]benzoic acid
  • 2-[[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]amino]benzoic acid
  • 2-[[2-[(4-morpholinophenyl)amino]pyrimidin-4-yl]amino]benzoic acid
  • 2-[[2-[(4-morpholinophenyl)amino]-4-pyrimidinyl]amino]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aurora kinase A Starlite/ChEMBL References
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
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus c-Jun N-terminal kinases 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 mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
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
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0356 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0177 0 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0356 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0356 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0356 1 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0356 1 0.5
Trypanosoma cruzi p450 reductase, putative 0.0356 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0356 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0356 1 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0356 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0356 1 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0356 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0356 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0316 0.7743 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.018 0.0151 0.0151
Brugia malayi Stress-activated protein kinase jnk-1 0.0279 0.5682 0.4313
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0356 1 1
Chlamydia trachomatis sulfite reductase 0.022 0.2407 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0356 1 1
Leishmania major p450 reductase, putative 0.0356 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0356 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0356 1 0.5
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0279 0.5682 0.4313
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.022 0.2407 0.2407
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0356 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0356 1 0.5
Echinococcus granulosus c-Jun N-terminal kinases 0.0279 0.5682 0.4313
Giardia lamblia Hypothetical protein 0.0316 0.7743 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0356 1 1
Brugia malayi FAD binding domain containing protein 0.0356 1 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0279 0.5682 0.4313
Schistosoma mansoni serine/threonine protein kinase 0.0279 0.5682 0.5682
Toxoplasma gondii flavodoxin domain-containing protein 0.0177 0 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0356 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 37 nM Inhibition at human JNK1 at 1uM ChEMBL. 17107797
IC50 (binding) = 37 nM Inhibition at human JNK1 at 1uM ChEMBL. 17107797
IC50 (binding) = 57.6 nM Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay ChEMBL. 22803810
IC50 (binding) = 57.6 nM In Vitro Aurora A Activity Assay (DiscoverX) BINDINGDB. No reference

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

2 literature references were collected for this gene.

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