Detailed information for compound 918957

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.468 | Formula: C25H22N4O2
  • H donors: 2 H acceptors: 3 LogP: 2.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)c1ccc(o1)c1nccn1c1ccc(cc1)C1(O)CCNCC1
  • InChi: 1S/C25H22N4O2/c26-17-18-1-3-19(4-2-18)22-9-10-23(31-22)24-28-15-16-29(24)21-7-5-20(6-8-21)25(30)11-13-27-14-12-25/h1-10,15-16,27,30H,11-14H2
  • InChiKey: DJUWCEOXGPITNM-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-activated protein kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Brugia malayi map kinase activated protein kinase protein 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483

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-activated protein kinase 2 370 aa 303 aa 26.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi MAP kinase sur-1 0.1062 0.9399 0.9399
Schistosoma mansoni serine/threonine protein kinase 0.1062 0.9399 0.9399
Entamoeba histolytica protein kinase, putative 0.1114 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.1062 0.9399 0.9399
Giardia lamblia Aurora kinase 0.1114 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1062 0.9399 0.829
Echinococcus granulosus mitogen activated protein kinase 0.1062 0.9399 0.9399
Brugia malayi cell division control protein 2 homolog 0.0808 0.6487 0.6487
Schistosoma mansoni protein kinase 0.1114 1 1
Trypanosoma cruzi aurora B kinase, putative 0.1114 1 1
Loa Loa (eye worm) AUR protein kinase 0.1114 1 1
Entamoeba histolytica protein kinase, putative 0.1114 1 1
Loa Loa (eye worm) AUR protein kinase 0.1114 1 1
Entamoeba histolytica protein kinase domain containing protein 0.1114 1 1
Echinococcus granulosus cyclin dependent kinase 0.0808 0.6487 0.6487
Plasmodium falciparum serine/threonine protein kinase, putative 0.1114 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1062 0.9399 0.829
Leishmania major protein kinase, putative 0.1114 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1062 0.9399 0.829
Echinococcus multilocularis aurora kinase A 0.1114 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0808 0.6487 0.6487
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.1114 1 1
Loa Loa (eye worm) hypothetical protein 0.0781 0.6172 0.6172
Echinococcus multilocularis cyclin dependent kinase 0.0808 0.6487 0.6487
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0808 0.6487 0.6487
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.1114 1 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0808 0.6487 0.6487
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1062 0.9399 0.829
Loa Loa (eye worm) AUR protein kinase 0.1114 1 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.1114 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0808 0.6487 0.6487
Trichomonas vaginalis AGC family protein kinase 0.1114 1 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0808 0.6487 0.6487
Trichomonas vaginalis CMGC family protein kinase 0.1062 0.9399 0.829
Trichomonas vaginalis CMGC family protein kinase 0.1062 0.9399 0.829
Brugia malayi Protein kinase domain containing protein 0.0808 0.6487 0.6487
Echinococcus multilocularis cyclin dependent kinase 1 0.0808 0.6487 0.6487
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1062 0.9399 0.829
Brugia malayi serine/threonine-protein kinase 6 0.1114 1 1
Entamoeba histolytica protein kinase , putative 0.1114 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1062 0.9399 0.829
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1062 0.9399 0.9399
Schistosoma mansoni serine/threonine protein kinase 0.1114 1 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0808 0.6487 0.6487
Trypanosoma brucei protein kinase, putative 0.1062 0.9399 0.829
Giardia lamblia Kinase, CMGC MAPK 0.1062 0.9399 0.829
Brugia malayi serine/threonine kinase 12 0.1114 1 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.1114 1 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.1114 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.1062 0.9399 0.9399
Trichomonas vaginalis AGC family protein kinase 0.1114 1 1
Trichomonas vaginalis AGC family protein kinase 0.1114 1 1
Echinococcus granulosus cyclin dependent kinase 5 0.0808 0.6487 0.6487
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1062 0.9399 0.829
Toxoplasma gondii aurora kinase 0.1114 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1062 0.9399 0.829
Trichomonas vaginalis CMGC family protein kinase 0.1062 0.9399 0.829
Echinococcus granulosus cyclin dependent kinase 1 0.0808 0.6487 0.6487
Echinococcus granulosus aurora kinase A 0.1114 1 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.1114 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.1062 0.9399 0.9399
Schistosoma mansoni serine/threonine protein kinase 0.0808 0.6487 0.6487
Trichomonas vaginalis AGC family protein kinase 0.1114 1 1
Trypanosoma brucei aurora B kinase 0.1114 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1062 0.9399 0.829
Schistosoma mansoni serine/threonine protein kinase 0.0808 0.6487 0.6487

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 26 nM Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay ChEMBL. 24913714

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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