Detailed information for compound 1525448

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 273.357 | Formula: C13H15N5S
  • H donors: 3 H acceptors: 2 LogP: 1.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccccc1)NCc1nc(C)cnc1N
  • InChi: 1S/C13H15N5S/c1-9-7-15-12(14)11(17-9)8-16-13(19)18-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,15)(H2,16,18,19)
  • InChiKey: XMQQCNXNOUNOSK-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 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
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative 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
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
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0032 0.0992 0.0992
Leishmania major hypothetical protein, conserved 0.0011 0 0.5
Leishmania major hypothetical protein, conserved 0.0011 0 0.5
Chlamydia trachomatis SWIB complex protein 0.0032 0.0992 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0011 0 0.5
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0217 1 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0032 0.0992 0.0992
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0032 0.0992 1
Schistosoma mansoni hypothetical protein 0.0032 0.0992 0.0992
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0032 0.0992 0.0992
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0011 0 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0032 0.0992 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0011 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0032 0.0992 1
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0217 1 1
Schistosoma mansoni hypothetical protein 0.0032 0.0992 0.0992
Onchocerca volvulus 0.0032 0.0992 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0032 0.0992 0.0992
Schistosoma mansoni hypothetical protein 0.0032 0.0992 0.0992
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0992 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0032 0.0992 0.0992
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0217 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0011 0 0.5
Leishmania major hypothetical protein, conserved 0.0011 0 0.5
Schistosoma mansoni brg-1 associated factor 0.0032 0.0992 0.0992
Schistosoma mansoni serine/threonine protein kinase 0.0217 1 1
Loa Loa (eye worm) brahma associated protein 0.0032 0.0992 0.0992
Echinococcus granulosus SWI:SNF matrix associated 0.0032 0.0992 0.0992
Brugia malayi brahma associated protein 60 kDa 0.0032 0.0992 0.0992
Chlamydia trachomatis DNA topoisomerase I 0.0032 0.0992 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0011 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0011 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0032 0.0992 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0011 0 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0011 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0011 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0032 0.0992 0.0992
Echinococcus multilocularis SWI:SNF matrix associated 0.0032 0.0992 0.0992
Brugia malayi brahma associated protein 60 kDa 0.0032 0.0992 0.0992
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0032 0.0992 1
Trypanosoma brucei hypothetical protein, conserved 0.0011 0 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0011 0 0.5
Leishmania major hypothetical protein, conserved 0.0011 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0 0.5
Leishmania major hypothetical protein, conserved 0.0011 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0992 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 uM Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate ChEMBL. 19423344

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.