Detailed information for compound 1000129

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.372 | Formula: C19H17N5
  • H donors: 1 H acceptors: 3 LogP: 2.77 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cc(c(n1)c1ccncc1)c1ccc(cc1)c1n[nH]cc1C
  • InChi: 1S/C19H17N5/c1-13-11-21-22-18(13)15-5-3-14(4-6-15)17-12-24(2)23-19(17)16-7-9-20-10-8-16/h3-12H,1-2H3,(H,21,22)
  • InChiKey: ITRATIKKSKBADF-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 1 References
Homo sapiens mitogen-activated protein kinase 3 Starlite/ChEMBL References
Homo sapiens B-Raf 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
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
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 3 357 aa 316 aa 34.5 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0123 0.0394 0.0631
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.1001 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0123 0.0394 0.3932
Echinococcus granulosus programmed cell death protein 6 0.0033 0 0.0002
Toxoplasma gondii calcium binding protein precursor, putative 0.0033 0 0.0006
Echinococcus multilocularis mitogen activated protein kinase 3 0.0123 0.0394 0.3932
Plasmodium vivax myosin A tail domain interacting protein MTIP, putative 0.0033 0 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0123 0.0394 1
Echinococcus multilocularis mitogen activated protein kinase 0.0123 0.0394 0.3932
Giardia lamblia Programmed cell death protein-like protein 0.0033 0 0.0006
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.1001 1
Schistosoma mansoni serine/threonine protein kinase 0.0123 0.0394 0.3932
Brugia malayi Raf kinase 0.0253 0.0961 0.0961
Trypanosoma brucei protein kinase, putative 0.0123 0.0394 0.0631
Brugia malayi MAP kinase sur-1 0.0123 0.0394 0.0394
Loa Loa (eye worm) hypothetical protein 0.0857 0.3611 0.3611
Trichomonas vaginalis caltractin, putative 0.0033 0 0.0006
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0123 0.0394 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0123 0.0394 0.0631
Toxoplasma gondii calmodulin, putative 0.0033 0 0.0006
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0123 0.0394 0.0631
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.0394 1
Loa Loa (eye worm) raf kinase 0.026 0.0996 0.0996
Trichomonas vaginalis caltractin, putative 0.0033 0 0.0006
Treponema pallidum hypothetical protein 0.0416 0.1679 0.5
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.0505 0.0505
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.1457 0.6243 1
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.1457 0.6243 1
Entamoeba histolytica hypothetical protein 0.0416 0.1679 1
Onchocerca volvulus Dual oxidase homolog 0.2314 1 1
Echinococcus granulosus Calcium binding protein 0.0033 0 0.0002
Echinococcus granulosus calcyphosin protein 0.0033 0 0.0002
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.0394 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0123 0.0394 0.0394
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.0394 1
Toxoplasma gondii EF hand domain-containing protein 0.0033 0 0.0006
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.1457 0.6243 1
Echinococcus multilocularis Calcium binding protein 0.0033 0 0.0002
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0123 0.0394 0.0631
Echinococcus granulosus mitogen activated protein kinase 0.0123 0.0394 0.3932
Loa Loa (eye worm) blistered cuticle protein 3 0.2314 1 1
Trichomonas vaginalis calcium binding protein, putative 0.0033 0 0.0006
Entamoeba histolytica calmodulin, putative 0.0033 0 0.0001
Echinococcus multilocularis calcyphosin protein 0.0033 0 0.0002
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0123 0.0394 0.0631
Entamoeba histolytica grainin 2 0.0033 0 0.0001
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.1001 1
Trichomonas vaginalis CMGC family protein kinase 0.0123 0.0394 1
Echinococcus multilocularis programmed cell death protein 6 0.0033 0 0.0002
Plasmodium falciparum centrin-4 0.0033 0 0.5
Leishmania major ferric reductase, putative 0.1457 0.6243 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.4 nM Inhibition of human recombinant B-Raf by fluorescence anisotropy ChEMBL. 18676143
IC50 (binding) = 7 nM Inhibition of B-Raf ChEMBL. 21536432
IC50 (binding) = 18000 nM Inhibition of ERK1/2 phosphorylation in human MALME3M cells ChEMBL. 18676143

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.