Detailed information for compound 1778317

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.9 | Formula: C24H22ClF2N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(CN1C(=O)c2oc(cc2Cc2c1ccc(c2)N1CCNCC1)c1ccc(cc1)Cl)F
  • InChi: 1S/C24H22ClF2N3O2/c25-18-3-1-15(2-4-18)21-13-17-11-16-12-19(29-9-7-28-8-10-29)5-6-20(16)30(14-22(26)27)24(31)23(17)32-21/h1-6,12-13,22,28H,7-11,14H2
  • InChiKey: QXQMRAROSYXRCW-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
Schistosoma mansoni serine/threonine protein kinase 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
Loa Loa (eye worm) camk/mapkapk/mapkapk 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
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative 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
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0217 1 1
Brugia malayi Histone deacetylase family protein 0.0104 0.2804 0.1061
Trypanosoma cruzi histone deacetylase, putative 0.0104 0.2804 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0091 0.195 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.0104 0.2804 0.2804
Trypanosoma brucei histone deacetylase 3 0.0104 0.2804 1
Echinococcus granulosus histone deacetylase 6 0.0117 0.3635 0.2094
Plasmodium falciparum histone deacetylase 2 0.0104 0.2804 1
Echinococcus multilocularis histone deacetylase 0.0104 0.2804 0.1061
Brugia malayi Histone deacetylase family protein 0.0104 0.2804 0.1061
Trichomonas vaginalis histone deacetylase, putative 0.0091 0.195 0.5
Trypanosoma brucei histone deacetylase 4 0.0104 0.2804 1
Trypanosoma brucei histone deacetylase, putative 0.0104 0.2804 1
Schistosoma mansoni histone deacetylase hda2 0.0117 0.3635 0.2094
Loa Loa (eye worm) hypothetical protein 0.0073 0.0831 0.0831
Plasmodium falciparum histone deacetylase, putative 0.0104 0.2804 1
Schistosoma mansoni serine/threonine protein kinase 0.0217 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0091 0.195 0.5
Leishmania major histone deacetylase, putative 0.0104 0.2804 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.195 0.195
Loa Loa (eye worm) histone deacetylase 0.0104 0.2804 0.2804
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0217 1 1
Echinococcus granulosus histone deacetylase 7 0.0104 0.2804 0.1061
Echinococcus multilocularis histone deacetylase 6 0.0104 0.2804 0.1061
Giardia lamblia Histone deacetylase 0.0091 0.195 0.5
Echinococcus multilocularis histone deacetylase 6 0.0117 0.3635 0.2094
Trichomonas vaginalis histone deacetylase, putative 0.0091 0.195 0.5
Echinococcus multilocularis histone deacetylase 7 0.0104 0.2804 0.1061
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0217 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0091 0.195 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0091 0.195 0.5
Echinococcus granulosus histone deacetylase 6 0.0104 0.2804 0.1061
Echinococcus granulosus histone deacetylase 0.0104 0.2804 0.1061
Schistosoma mansoni histone deacetylase 4 5 0.0104 0.2804 0.1061
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0091 0.195 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0104 0.2804 1
Toxoplasma gondii histone deacetylase HDAC1 0.0104 0.2804 1
Loa Loa (eye worm) histone deacetylase 3 0.0091 0.195 0.195
Trichomonas vaginalis histone deacetylase, putative 0.0091 0.195 0.5
Entamoeba histolytica histone deacetylase, putative 0.0091 0.195 0.5
Leishmania major histone deacetylase, putative 0.0104 0.2804 1
Plasmodium vivax histone deacetylase 2, putative 0.0104 0.2804 1
Loa Loa (eye worm) histone deacetylase 1 0.0091 0.195 0.195
Trichomonas vaginalis histone deacetylase, putative 0.0091 0.195 0.5
Plasmodium vivax histone deacetylase, putative 0.0104 0.2804 1
Echinococcus granulosus histone deacetylase 6 0.0104 0.2804 0.1061
Schistosoma mansoni histone deacetylase 4 5 0.0104 0.2804 0.1061
Trypanosoma cruzi histone deacetylase, putative 0.0104 0.2804 1
Echinococcus multilocularis histone deacetylase 6 0.0104 0.2804 0.1061

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 107 nM Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins ChEMBL. 23602398

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.