Detailed information for compound 409628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 234.296 | Formula: C16H14N2
  • H donors: 0 H acceptors: 2 LogP: 3.57 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cncc(c1)/C=C/c1c(C)cccc1C
  • InChi: 1S/C16H14N2/c1-12-4-3-5-13(2)16(12)7-6-14-8-15(9-17)11-18-10-14/h3-8,10-11H,1-2H3/b7-6+
  • InChiKey: HBEMKNJHSCJGLQ-VOTSOKGWSA-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 Raf-1 proto-oncogene, serine/threonine kinase 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_130459 All targets in OG5_130459
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459

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
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.1214 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0796 0.6266 0.6266
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0796 0.6266 0.6266
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.1482 0.0727
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.1482 0.0727
Mycobacterium ulcerans hypothetical protein 0.0639 0.4861 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0796 0.6266 0.6266
Loa Loa (eye worm) raf kinase 0.026 0.1471 0.729
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0796 0.6266 0.6266
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0171 0.0669 0.0669
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0796 0.6266 0.6266
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0574 0.4281 0.4281
Schistosoma mansoni hypothetical protein 0.0796 0.6266 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.1214 1 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0302 0.1843 0.5
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0574 0.4281 0.4281
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.1214 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0171 0.0669 0.0669
Mycobacterium tuberculosis Conserved hypothetical protein 0.0639 0.4861 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0796 0.6266 0.5
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0171 0.0669 0.0669
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0796 0.6266 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0171 0.0669 0.0669
Giardia lamblia Rrm3p helicase 0.0796 0.6266 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0208 0.1003 0.1003
Trichomonas vaginalis conserved hypothetical protein 0.0796 0.6266 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0796 0.6266 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0796 0.6266 0.6266
Plasmodium vivax DNA polymerase alpha, putative 0.0178 0.0736 0.5
Brugia malayi Raf kinase 0.0253 0.1401 1
Entamoeba histolytica hypothetical protein, conserved 0.0796 0.6266 0.5
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.1482 0.0727
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0574 0.4281 0.4281
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0796 0.6266 0.6266
Loa Loa (eye worm) hypothetical protein 0.0302 0.1843 1
Toxoplasma gondii hypothetical protein 0.0196 0.0893 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1000 nM Inhibition of Raf1 kinase (unknown origin) ChEMBL. 18346893
IC50 (binding) = 1000 nM Inhibition of Raf1 kinase (unknown origin) ChEMBL. 18346893
Log IC50 (binding) = 6 Inhibition of c-RAF1/MEK1/ERK2 signalling pathway by SPA ChEMBL. 16890436

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

2 literature references were collected for this gene.

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