Detailed information for compound 1639937

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.446 | Formula: C23H22N4O2
  • H donors: 3 H acceptors: 3 LogP: 4.07 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]/c(=C\c2nc[nH]c2C(C)(C)C)/c(=O)[nH]/c/1=C\c1cccc2c1cccc2
  • InChi: 1S/C23H22N4O2/c1-23(2,3)20-17(24-13-25-20)12-19-22(29)26-18(21(28)27-19)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-13H,1-3H3,(H,24,25)(H,26,29)(H,27,28)/b18-11-,19-12-
  • InChiKey: RJLQCWSEJOCRPJ-ZAORYEFMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis CMGC family protein kinase 0.1572 0.4748 0.5
Giardia lamblia Kinase, CMGC MAPK 0.1572 0.4748 0.5
Echinococcus multilocularis protein tyrosine kinase 0.3189 0.9881 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1572 0.4748 0.5
Echinococcus granulosus protein tyrosine kinase 0.3189 0.9881 1
Onchocerca volvulus 0.0113 0.0115 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1572 0.4748 0.4687
Onchocerca volvulus 0.0113 0.0115 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1572 0.4748 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1572 0.4748 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1572 0.4748 0.4744
Brugia malayi MAP kinase sur-1 0.1572 0.4748 0.4687
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0113 0.0115 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1572 0.4748 0.5
Echinococcus granulosus mitogen activated protein kinase 0.1572 0.4748 0.4744
Onchocerca volvulus 0.0113 0.0115 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1572 0.4748 0.5
Onchocerca volvulus 0.0113 0.0115 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1572 0.4748 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1572 0.4748 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0127 0.016 0.0046
Onchocerca volvulus 0.0113 0.0115 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.1572 0.4748 0.4744
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1572 0.4748 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.1572 0.4748 0.4744
Onchocerca volvulus 0.0113 0.0115 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1572 0.4748 0.5
Schistosoma mansoni tyrosine kinase 0.3189 0.9881 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1572 0.4748 0.5
Loa Loa (eye worm) TK/FAK protein kinase 0.3226 1 1
Trypanosoma brucei protein kinase, putative 0.1572 0.4748 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.1572 0.4748 0.4744
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1572 0.4748 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 14.9 nM Cytotoxicity against human HT-29 cells after 48 hrs using resazurin by microplate fluorometer analysis ChEMBL. 22185476

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22185476

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

No literature references available for this target.

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