Detailed information for compound 915140

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.297 | Formula: C21H16Cl2N6O
  • H donors: 2 H acceptors: 4 LogP: 4.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1Nc1nncc2c1cnn2c1ccccc1Cl)C(=O)NC1CC1
  • InChi: 1S/C21H16Cl2N6O/c22-15-8-5-12(21(30)26-13-6-7-13)9-17(15)27-20-14-10-25-29(19(14)11-24-28-20)18-4-2-1-3-16(18)23/h1-5,8-11,13H,6-7H2,(H,26,30)(H,27,28)
  • InChiKey: UPQPUHQJXSUQIV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.6709 1 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.6709 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.3878 0.5455 1
Plasmodium falciparum DNA gyrase subunit B 0.6709 1 1
Giardia lamblia DNA topoisomerase II 0.1357 0.1409 1
Entamoeba histolytica DNA topoisomerase II, putative 0.1568 0.1747 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.231 0.2938 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.3878 0.5455 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.1568 0.1747 1
Loa Loa (eye worm) TOPoisomerase family member 0.1568 0.1747 1
Leishmania major mitochondrial DNA topoisomerase II 0.3878 0.5455 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.1568 0.1747 1
Loa Loa (eye worm) hypothetical protein 0.1088 0.0977 0.5592
Mycobacterium ulcerans DNA gyrase subunit B 0.6709 1 1
Plasmodium vivax DNA topoisomerase II, putative 0.1568 0.1747 0.1747
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.1568 0.1747 1
Schistosoma mansoni DNA topoisomerase II 0.1568 0.1747 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.6709 1 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.1568 0.1747 1
Loa Loa (eye worm) hypothetical protein 0.1088 0.0977 0.5592
Leishmania major DNA topoisomerase ii 0.1088 0.0977 0.1791
Plasmodium vivax DNA gyrase subunit B, putative 0.6709 1 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.1088 0.0977 0.1791
Echinococcus granulosus DNA topoisomerase 2 alpha 0.1568 0.1747 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.1568 0.1747 1
Plasmodium falciparum DNA topoisomerase 2 0.1568 0.1747 0.1747
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.3878 0.5455 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.1568 0.1747 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.1568 0.1747 0.3202
Brugia malayi Probable DNA topoisomerase II 0.1568 0.1747 1
Chlamydia trachomatis DNA gyrase subunit B 0.4399 0.6292 0.6292
Trypanosoma cruzi DNA topoisomerase II, putative 0.1088 0.0977 0.1791
Trichomonas vaginalis DNA topoisomerase II, putative 0.1568 0.1747 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.1088 0.0977 0.1791
Trypanosoma brucei DNA topoisomerase ii 0.3878 0.5455 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.1088 0.0977 0.1791

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.6 nM Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay ChEMBL. 20138761
IC50 (functional) = 4.9 nM Antiinflammatory activity against LPS-induced TNFalpha production in human THP1 cells after 3 hrs ChEMBL. 20138761

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20138761

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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