Detailed information for compound 1509140

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.461 | Formula: C23H22N6
  • H donors: 2 H acceptors: 3 LogP: 2.43 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N1CCC(CC1)n1cc(c(n1)c1ccncc1)c1ccc2c(c1)Cc1c2n[nH]c1
  • InChi: 1S/C23H22N6/c1-2-20-17(12-18-13-26-27-22(18)20)11-16(1)21-14-29(19-5-9-25-10-6-19)28-23(21)15-3-7-24-8-4-15/h1-4,7-8,11,13-14,19,25H,5-6,9-10,12H2,(H,26,27)
  • InChiKey: OAHNTYYIALLVPB-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 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
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative 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
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma mansoni serine/threonine protein kinase 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
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

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
Loa Loa (eye worm) alpha-tubulin 0.0399 0.6853 0.6411
Echinococcus granulosus tubulin alpha chain 0.0399 0.6853 0.6853
Leishmania major gamma-tubulin 0.0294 0.4845 0.3816
Schistosoma mansoni tubulin subunit gamma 0.0294 0.4845 0.4845
Echinococcus granulosus tubulin gamma 1 chain 0.0294 0.4845 0.4845
Loa Loa (eye worm) hypothetical protein 0.0272 0.4412 0.3628
Echinococcus granulosus tubulin epsilon chain 0.0294 0.4845 0.4845
Brugia malayi Tubulin alpha chain 0.0399 0.6853 0.6853
Entamoeba histolytica tubulin alpha-1 chain 0.0399 0.6853 0.6853
Giardia lamblia Gamma tubulin 0.0294 0.4845 0.3816
Loa Loa (eye worm) tubulin alpha 2 0.0272 0.4412 0.3628
Echinococcus multilocularis Tubulin alpha 1 chain 0.0399 0.6853 0.6853
Echinococcus multilocularis tubulin alpha chain 0.0399 0.6853 0.6853
Trypanosoma brucei epsilon tubulin 0.0294 0.4845 0.3816
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.4221 0.4221
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Echinococcus granulosus tubulin subunit TubB 0.0399 0.6853 0.6853
Echinococcus granulosus Tubulin alpha 1 chain 0.0399 0.6853 0.6853
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Loa Loa (eye worm) tubulin alpha-3 chain 0.0233 0.3672 0.2784
Echinococcus multilocularis tubulin alpha chain 0.0399 0.6853 0.6853
Brugia malayi Tubulin gamma chain 0.0294 0.4845 0.4845
Schistosoma mansoni tubulin subunit epsilon 0.0294 0.4845 0.4845
Echinococcus granulosus alpha tubulin 0.0399 0.6853 0.6853
Trichomonas vaginalis tubulin epsilon chain, putative 0.0399 0.6853 0.6225
Trichomonas vaginalis tubulin alpha chain, putative 0.0294 0.4845 0.3816
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0294 0.4845 0.3816
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Plasmodium falciparum tubulin gamma chain 0.0294 0.4845 0.3816
Trichomonas vaginalis tubulin beta chain, putative 0.0399 0.6853 0.6225
Brugia malayi alpha-tubulin 0.0399 0.6853 0.6853
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0233 0.3672 0.2409
Echinococcus granulosus tubulin alpha 3 chain 0.0399 0.6853 0.6853
Trypanosoma brucei alpha tubulin 0.0399 0.6853 0.6225
Echinococcus multilocularis tubulin alpha chain 0.0399 0.6853 0.6853
Brugia malayi tubulin alpha chain - mouse 0.0399 0.6853 0.6853
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Echinococcus granulosus peroxisome assembly protein 26 0.0399 0.6853 0.6853
Trichomonas vaginalis tubulin gamma chain, putative 0.0294 0.4845 0.3816
Loa Loa (eye worm) tubulin alpha 2 0.0272 0.4412 0.3628
Echinococcus granulosus tubulin alpha chain 0.0399 0.6853 0.6853
Echinococcus granulosus tubulin alpha chain 0.0399 0.6853 0.6853
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Loa Loa (eye worm) tubulin alpha-2 chain 0.0399 0.6853 0.6411
Echinococcus multilocularis tubulin subunit TubB 0.0399 0.6853 0.6853
Trichomonas vaginalis tubulin beta chain, putative 0.0399 0.6853 0.6225
Echinococcus multilocularis tubulin alpha chain 0.0399 0.6853 0.6853
Schistosoma mansoni alpha tubulin 0.0399 0.6853 0.6853
Brugia malayi Tubulin alpha-2 chain 0.0399 0.6853 0.6853
Entamoeba histolytica tubulin alpha chain, putative 0.0399 0.6853 0.6853
Plasmodium vivax tubulin alpha chain, putative 0.0399 0.6853 0.6225
Echinococcus granulosus tubulin alpha 1C chain 0.0399 0.6853 0.6853
Trypanosoma brucei alpha tubulin 0.0399 0.6853 0.6225
Echinococcus multilocularis Tubulin alpha 1 chain 0.0399 0.6853 0.6853
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.4221 0.4221
Echinococcus multilocularis hypothetical protein 0.0399 0.6853 0.6853
Echinococcus multilocularis tubulin alpha 0.0294 0.4845 0.4845
Trichomonas vaginalis tubulin beta chain, putative 0.0399 0.6853 0.6225
Trypanosoma brucei alpha tubulin 0.0399 0.6853 0.6225
Toxoplasma gondii alpha-tubulin I, putative 0.0399 0.6853 0.6225
Echinococcus granulosus tubulin alpha 0.0294 0.4845 0.4845
Echinococcus granulosus Tubulin alpha 1 chain 0.0399 0.6853 0.6853
Plasmodium vivax tubulin gamma chain, putative 0.0294 0.4845 0.3816
Loa Loa (eye worm) tubulin gamma chain 0.0294 0.4845 0.4122
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Echinococcus granulosus tubulin alpha chain 0.0399 0.6853 0.6853
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Brugia malayi Raf kinase 0.0253 0.4047 0.4047
Schistosoma mansoni alpha tubulin 0.0399 0.6853 0.6853
Schistosoma mansoni alpha tubulin 0.0399 0.6853 0.6853
Echinococcus multilocularis tubulin alpha 3 chain 0.0399 0.6853 0.6853
Loa Loa (eye worm) raf kinase 0.026 0.4197 0.3382
Trichomonas vaginalis tubulin gamma chain, putative 0.0294 0.4845 0.3816
Echinococcus multilocularis tubulin alpha 1C chain 0.0399 0.6853 0.6853
Plasmodium falciparum tubulin epsilon chain, putative 0.0294 0.4845 0.3816
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0272 0.4412 0.3297
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Echinococcus multilocularis tubulin epsilon chain 0.0294 0.4845 0.4845
Plasmodium vivax tubulin epsilon chain, putative 0.0294 0.4845 0.3816
Loa Loa (eye worm) hypothetical protein 0.0399 0.6853 0.6411
Plasmodium vivax tubulin alpha chain, putative 0.0399 0.6853 0.6225
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Echinococcus multilocularis peroxisome assembly protein 26 0.0399 0.6853 0.6853
Trichomonas vaginalis tubulin epsilon chain, putative 0.0399 0.6853 0.6225
Trypanosoma cruzi epsilon tubulin, putative 0.0294 0.4845 0.3816
Plasmodium falciparum alpha tubulin 2 0.0399 0.6853 0.6225
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0399 0.6853 0.6225
Loa Loa (eye worm) hypothetical protein 0.0233 0.3672 0.2784
Trypanosoma brucei epsilon tubulin 0.0294 0.4845 0.3816
Trypanosoma cruzi tubulin gamma chain 0.0294 0.4845 0.3816
Trypanosoma brucei epsilon tubulin 0.0294 0.4845 0.3816
Trichomonas vaginalis tubulin beta chain, putative 0.0399 0.6853 0.6225
Schistosoma mansoni tubulin subunit alpha 0.0399 0.6853 0.6853
Brugia malayi tubulin alpha-2 chain 0.0399 0.6853 0.6853
Giardia lamblia Alpha-tubulin 0.0399 0.6853 0.6225
Echinococcus granulosus tubulin alpha 1C chain 0.0399 0.6853 0.6853
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0272 0.4412 0.3628
Toxoplasma gondii alpha tubulin TUBA1 0.0399 0.6853 0.6225
Schistosoma mansoni tubulin subunit alpha 0.0399 0.6853 0.6853
Schistosoma mansoni tubulin subunit alpha 0.0399 0.6853 0.6853
Loa Loa (eye worm) alpha-tubulin 0.0399 0.6853 0.6411
Trypanosoma brucei alpha tubulin 0.0399 0.6853 0.6225
Echinococcus granulosus Tubulin alpha 1 chain 0.0399 0.6853 0.6853
Echinococcus multilocularis tubulin alpha 1C chain 0.0399 0.6853 0.6853
Trypanosoma cruzi alpha tubulin, putative 0.0399 0.6853 0.6225
Trichomonas vaginalis tubulin beta chain, putative 0.0399 0.6853 0.6225
Trypanosoma brucei beta tubulin 0.0294 0.4845 0.3816
Loa Loa (eye worm) tubulin alpha chain 0.0399 0.6853 0.6411
Echinococcus multilocularis tubulin gamma 1 chain 0.0294 0.4845 0.4845
Echinococcus multilocularis tubulin alpha chain 0.0399 0.6853 0.6853
Giardia lamblia Alpha-tubulin 0.0399 0.6853 0.6225
Echinococcus granulosus tubulin alpha chain 0.0399 0.6853 0.6853
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.4221 0.4221
Trypanosoma brucei tubulin gamma chain 0.0294 0.4845 0.3816
Echinococcus granulosus tubulin alpha 3 chain 0.0399 0.6853 0.6853
Trypanosoma cruzi epsilon tubulin, putative 0.0294 0.4845 0.3816
Loa Loa (eye worm) tubulin alpha chain 0.0399 0.6853 0.6411
Plasmodium falciparum alpha tubulin 1 0.0399 0.6853 0.6225
Leishmania major epsilon tubulin, putative 0.0294 0.4845 0.3816
Leishmania major alpha tubulin 0.0399 0.6853 0.6225
Brugia malayi Tubulin alpha-2 chain 0.0399 0.6853 0.6853
Echinococcus multilocularis tubulin alpha 3 chain 0.0399 0.6853 0.6853
Entamoeba histolytica tubulin gamma chain 0.0294 0.4845 0.4845
Echinococcus multilocularis Tubulin alpha 1 chain 0.0399 0.6853 0.6853
Trichomonas vaginalis tubulin beta chain, putative 0.0399 0.6853 0.6225

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM Inhibition of B-Raf ChEMBL. 21536432
IC50 (binding) = 230 nM Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay ChEMBL. 21536432
Papp (ADMET) = 1.88 10'-6 cm/s Apparent permeability from apical to basolateral side in human Caco2 cells ChEMBL. 21536432

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.

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