TDR Targets

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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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
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)	TKL/RAF/RAF 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
Brugia malayi	Raf 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
Loa Loa (eye worm)	raf 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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	raf kinase	0.026	0.4197	0.3382
Schistosoma mansoni	tubulin subunit alpha	0.0399	0.6853	0.6853
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0272	0.4412	0.3297
Echinococcus granulosus	tubulin subunit TubB	0.0399	0.6853	0.6853
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0399	0.6853	0.6853
Echinococcus granulosus	tubulin epsilon chain	0.0294	0.4845	0.4845
Loa Loa (eye worm)	alpha-tubulin	0.0399	0.6853	0.6411
Loa Loa (eye worm)	hypothetical protein	0.0272	0.4412	0.3628
Trichomonas vaginalis	tubulin beta chain, putative	0.0167	0.2404	0.0888
Schistosoma mansoni	tubulin subunit beta	0.0128	0.1664	0.1664
Schistosoma mansoni	tubulin subunit gamma	0.0294	0.4845	0.4845
Loa Loa (eye worm)	tubulin alpha 2	0.0272	0.4412	0.3628
Entamoeba histolytica	tubulin gamma chain	0.0294	0.4845	0.4845
Trichomonas vaginalis	tubulin alpha chain, putative	0.0167	0.2404	0.0888
Echinococcus multilocularis	hypothetical protein	0.0399	0.6853	0.6853
Echinococcus multilocularis	tubulin alpha chain	0.0399	0.6853	0.6853
Echinococcus granulosus	tubulin alpha chain	0.0399	0.6853	0.6853
Trichomonas vaginalis	tubulin alpha chain, putative	0.0167	0.2404	0.0888
Trichomonas vaginalis	tubulin, putative	0.0167	0.2404	0.0888
Brugia malayi	Tubulin beta chain	0.0167	0.2404	0.2404
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Brugia malayi	Tubulin alpha-2 chain	0.0399	0.6853	0.6853
Trypanosoma brucei	epsilon tubulin	0.0294	0.4845	0.3816
Loa Loa (eye worm)	tubulin alpha 2	0.0272	0.4412	0.3628
Treponema pallidum	cell division protein FtsZ	0.0128	0.1664	0.5
Plasmodium vivax	tubulin epsilon chain, putative	0.0294	0.4845	0.3816
Echinococcus multilocularis	peroxisome assembly protein 26	0.0399	0.6853	0.6853
Trypanosoma brucei	alpha tubulin	0.0399	0.6853	0.6225
Schistosoma mansoni	tubulin subunit epsilon	0.0294	0.4845	0.4845
Giardia lamblia	Gamma tubulin	0.0294	0.4845	0.3816
Trichomonas vaginalis	tubulin beta chain, putative	0.0399	0.6853	0.6225
Trypanosoma brucei	epsilon tubulin	0.0294	0.4845	0.3816
Brugia malayi	Tubulin gamma chain	0.0294	0.4845	0.4845
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Trypanosoma cruzi	alpha tubulin, putative	0.0399	0.6853	0.6225
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Echinococcus granulosus	tubulin alpha chain	0.0399	0.6853	0.6853
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0167	0.2404	0.0888
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0399	0.6853	0.6853
Schistosoma mansoni	alpha tubulin	0.0399	0.6853	0.6853
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0233	0.3672	0.2409
Brugia malayi	tubulin alpha chain - mouse	0.0399	0.6853	0.6853
Brugia malayi	tubulin alpha-2 chain	0.0399	0.6853	0.6853
Schistosoma mansoni	alpha tubulin	0.0399	0.6853	0.6853
Toxoplasma gondii	alpha-tubulin I, putative	0.0399	0.6853	0.6225
Echinococcus multilocularis	tubulin alpha 3 chain	0.0399	0.6853	0.6853
Trypanosoma brucei	alpha tubulin, putative	0.0167	0.2404	0.0888
Onchocerca volvulus		0.0167	0.2404	0.5
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0262	0.4221	0.4221
Echinococcus granulosus	tubulin delta chain	0.0128	0.1664	0.1664
Schistosoma mansoni	alpha tubulin	0.0399	0.6853	0.6853
Echinococcus granulosus	tubulin alpha chain	0.0399	0.6853	0.6853
Echinococcus multilocularis	tubulin alpha chain	0.0399	0.6853	0.6853
Trichomonas vaginalis	tubulin beta chain, putative	0.0399	0.6853	0.6225
Trichomonas vaginalis	tubulin beta chain, putative	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
Trypanosoma cruzi	tubulin gamma chain	0.0294	0.4845	0.3816
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Brugia malayi	Cell division protein ftsZ	0.0128	0.1664	0.1664
Echinococcus multilocularis	tubulin alpha 3 chain	0.0399	0.6853	0.6853
Plasmodium falciparum	tubulin epsilon chain, putative	0.0294	0.4845	0.3816
Trichomonas vaginalis	tubulin gamma chain, putative	0.0294	0.4845	0.3816
Trypanosoma brucei	tubulin gamma chain	0.0294	0.4845	0.3816
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.0128	0.1664	0.5
Echinococcus granulosus	tubulin alpha 1C chain	0.0399	0.6853	0.6853
Echinococcus granulosus	peroxisome assembly protein 26	0.0399	0.6853	0.6853
Leishmania major	epsilon tubulin, putative	0.0294	0.4845	0.3816
Brugia malayi	Tubulin alpha chain	0.0399	0.6853	0.6853
Schistosoma mansoni	tubulin subunit alpha	0.0128	0.1664	0.1664
Loa Loa (eye worm)	hypothetical protein	0.0399	0.6853	0.6411
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Echinococcus granulosus	Tubulin alpha 1 chain	0.0399	0.6853	0.6853
Echinococcus granulosus	tubulin alpha 3 chain	0.0399	0.6853	0.6853
Plasmodium falciparum	tubulin gamma chain	0.0294	0.4845	0.3816
Plasmodium falciparum	alpha tubulin 2	0.0399	0.6853	0.6225
Trichomonas vaginalis	tubulin beta chain, putative	0.0399	0.6853	0.6225
Giardia lamblia	Alpha-tubulin	0.0399	0.6853	0.6225
Brugia malayi	Tubulin alpha chain	0.0128	0.1664	0.1664
Echinococcus multilocularis	tubulin alpha	0.0294	0.4845	0.4845
Plasmodium vivax	tubulin gamma chain, putative	0.0294	0.4845	0.3816
Echinococcus multilocularis	tubulin alpha 1C chain	0.0399	0.6853	0.6853
Brugia malayi	alpha-tubulin	0.0399	0.6853	0.6853
Schistosoma mansoni	tubulin subunit delta	0.0128	0.1664	0.1664
Loa Loa (eye worm)	hypothetical protein	0.0233	0.3672	0.2784
Echinococcus multilocularis	tubulin subunit TubB	0.0399	0.6853	0.6853
Plasmodium vivax	tubulin alpha chain, putative	0.0399	0.6853	0.6225
Trypanosoma brucei	beta tubulin	0.0294	0.4845	0.3816
Echinococcus multilocularis	tubulin alpha chain	0.0399	0.6853	0.6853
Echinococcus granulosus	tubulin gamma 1 chain	0.0294	0.4845	0.4845
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Trichomonas vaginalis	tubulin gamma chain, putative	0.0294	0.4845	0.3816
Schistosoma mansoni	serine/threonine protein kinase	0.0262	0.4221	0.4221
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0294	0.4845	0.3816
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0148	0.2056	0.0942
Mycobacterium ulcerans	cell division protein FtsZ	0.0128	0.1664	0.5
Plasmodium vivax	tubulin alpha chain, putative	0.0399	0.6853	0.6225
Trypanosoma cruzi	epsilon tubulin, putative	0.0294	0.4845	0.3816
Echinococcus multilocularis	tubulin delta chain	0.0128	0.1664	0.1664
Leishmania major	gamma-tubulin	0.0294	0.4845	0.3816
Entamoeba histolytica	tubulin alpha-1 chain	0.0399	0.6853	0.6853
Mycobacterium leprae	cell division protein FtsZ	0.0128	0.1664	0.5
Brugia malayi	Raf kinase	0.0253	0.4047	0.4047
Echinococcus multilocularis	tubulin alpha chain	0.0399	0.6853	0.6853
Loa Loa (eye worm)	alpha-tubulin	0.0399	0.6853	0.6411
Giardia lamblia	Alpha-tubulin	0.0399	0.6853	0.6225
Trichomonas vaginalis	tubulin beta chain, putative	0.0399	0.6853	0.6225
Echinococcus granulosus	Tubulin alpha 1 chain	0.0399	0.6853	0.6853
Trichomonas vaginalis	tubulin alpha chain, putative	0.0294	0.4845	0.3816
Echinococcus multilocularis	tubulin gamma 1 chain	0.0294	0.4845	0.4845
Brugia malayi	Tubulin alpha-2 chain	0.0399	0.6853	0.6853
Plasmodium falciparum	alpha tubulin 1	0.0399	0.6853	0.6225
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Trichomonas vaginalis	tubulin beta chain, putative	0.0399	0.6853	0.6225
Echinococcus multilocularis	tubulin epsilon chain	0.0294	0.4845	0.4845
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0399	0.6853	0.6225
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0399	0.6853	0.6853
Trypanosoma brucei	alpha tubulin	0.0399	0.6853	0.6225
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Schistosoma mansoni	tubulin subunit alpha	0.0399	0.6853	0.6853
Entamoeba histolytica	tubulin alpha chain, putative	0.0399	0.6853	0.6853
Echinococcus granulosus	alpha tubulin	0.0399	0.6853	0.6853
Toxoplasma gondii	alpha tubulin TUBA1	0.0399	0.6853	0.6225
Echinococcus granulosus	raf serine:threonine protein kinase	0.0262	0.4221	0.4221
Echinococcus granulosus	tubulin alpha	0.0294	0.4845	0.4845
Echinococcus granulosus	Tubulin alpha 1 chain	0.0399	0.6853	0.6853
Trichomonas vaginalis	tubulin, putative	0.0167	0.2404	0.0888
Loa Loa (eye worm)	tubulin alpha chain	0.0399	0.6853	0.6411
Echinococcus multilocularis	tubulin alpha 1C chain	0.0399	0.6853	0.6853
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0272	0.4412	0.3628
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0399	0.6853	0.6225
Echinococcus granulosus	tubulin alpha 3 chain	0.0399	0.6853	0.6853
Schistosoma mansoni	tubulin subunit alpha	0.0399	0.6853	0.6853
Trypanosoma brucei	epsilon tubulin	0.0294	0.4845	0.3816
Trypanosoma brucei	alpha tubulin	0.0399	0.6853	0.6225
Loa Loa (eye worm)	tubulin alpha chain	0.0399	0.6853	0.6411
Brugia malayi	Tubulin beta chain	0.0128	0.1664	0.1664
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Mycobacterium tuberculosis	Cell division protein FtsZ	0.0128	0.1664	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0294	0.4845	0.3816
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0399	0.6853	0.6225
Trichomonas vaginalis	tubulin alpha chain, putative	0.0167	0.2404	0.0888
Leishmania major	alpha tubulin	0.0399	0.6853	0.6225
Echinococcus granulosus	tubulin alpha 1C chain	0.0399	0.6853	0.6853
Loa Loa (eye worm)	tubulin gamma chain	0.0294	0.4845	0.4122
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0399	0.6853	0.6411
Loa Loa (eye worm)	tubulin beta chain	0.0128	0.1664	0.0494
Trypanosoma brucei	alpha tubulin	0.0399	0.6853	0.6225
Echinococcus granulosus	tubulin alpha chain	0.0399	0.6853	0.6853
Echinococcus granulosus	tubulin alpha chain	0.0399	0.6853	0.6853

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

ChEMBL: CHEMBL1780165

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.

Detailed information for compound 1509140