TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 356.424 | Formula: C21H20N6
H donors: 2 H acceptors: 3 LogP: 1.91 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CNCCn1cc(c(n1)c1ccncc1)c1ccc2c(c1)Cc1c2n[nH]c1
InChi: 1S/C21H20N6/c1-22-8-9-27-13-19(21(26-27)14-4-6-23-7-5-14)15-2-3-18-16(10-15)11-17-12-24-25-20(17)18/h2-7,10,12-13,22H,8-9,11H2,1H3,(H,24,25)
InChiKey: KGIWTSNDMWSYJW-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
Loa Loa (eye worm)	raf 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
Echinococcus multilocularis	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
Echinococcus granulosus	raf 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

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)	immunoglobulin I-set domain-containing protein	0.0224	0.3593	0.5609
Schistosoma mansoni	hemicentin	0.0177	0.1505	0.1771
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0303	0.705	0.705
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0177	0.1505	0.2262
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.019	0.2094	0.3268
Schistosoma mansoni	ephrin receptor	0.0185	0.1887	0.2221
Schistosoma mansoni	nephrin	0.0323	0.7911	0.9313
Echinococcus granulosus	nephrin	0.0177	0.1505	0.1505
Brugia malayi	Raf kinase	0.0294	0.6651	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0224	0.3593	0.3593
Echinococcus granulosus	titin	0.0177	0.1505	0.1505
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0224	0.3593	0.3593
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0289	0.6407	0.9632
Loa Loa (eye worm)	hypothetical protein	0.0289	0.6407	1
Echinococcus granulosus	twitchin	0.0181	0.1685	0.1685
Schistosoma mansoni	titin	0.0177	0.1505	0.1771
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0185	0.1887	0.1887
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0177	0.1505	0.2349
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0177	0.1505	0.1505
Schistosoma mansoni	cell adhesion molecule	0.0336	0.8495	1
Echinococcus granulosus	neuroglian	0.0181	0.1685	0.1685
Loa Loa (eye worm)	CAMK protein kinase	0.0177	0.1505	0.2349
Echinococcus granulosus	titin	0.0177	0.1505	0.1505
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0237	0.4155	0.6486
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0177	0.1505	0.2262
Brugia malayi	Fibronectin type III domain containing protein	0.0289	0.6407	0.9632
Schistosoma mansoni	myosin-binding protein-related	0.0177	0.1505	0.1771
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.019	0.2089	0.2089
Echinococcus granulosus	contactin	0.0224	0.3593	0.3593
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0146	0.018	0.0212
Echinococcus multilocularis	roundabout 2	0.0224	0.3593	0.3593
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0237	0.4155	0.6247
Schistosoma mansoni	nephrin	0.0224	0.3593	0.423
Schistosoma mansoni	titin	0.0177	0.1505	0.1771
Loa Loa (eye worm)	hypothetical protein	0.0224	0.3593	0.5609
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.019	0.2089	0.326
Schistosoma mansoni	cell adhesion molecule	0.0224	0.3593	0.423
Echinococcus granulosus	roundabout 2	0.0224	0.3593	0.3593
Onchocerca volvulus		0.0177	0.1505	1
Loa Loa (eye worm)	hypothetical protein	0.0177	0.1505	0.2349
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0177	0.1505	0.2349
Brugia malayi	protein unc-22	0.0177	0.1505	0.2262
Echinococcus multilocularis	transfer RNA-Phe	0.0177	0.1505	0.1505
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0224	0.3593	0.3593
Schistosoma mansoni	cell adhesion molecule	0.0224	0.3593	0.423
Loa Loa (eye worm)	hypothetical protein	0.0194	0.2269	0.3541
Loa Loa (eye worm)	hypothetical protein	0.0289	0.6407	1
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0146	0.018	0.0212
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0177	0.1505	0.2349
Loa Loa (eye worm)	hypothetical protein	0.0229	0.3773	0.589
Echinococcus granulosus	raf serine:threonine protein kinase	0.0303	0.705	0.705
Loa Loa (eye worm)	hypothetical protein	0.0146	0.018	0.0281
Echinococcus multilocularis	Immunoglobulin	0.0146	0.018	0.018
Loa Loa (eye worm)	projectin	0.0177	0.1505	0.2349
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0224	0.3593	0.3593
Loa Loa (eye worm)	hypothetical protein	0.0177	0.1505	0.2349
Schistosoma mansoni	neuroglian	0.0224	0.3593	0.423
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0224	0.3593	0.5403
Schistosoma mansoni	serine/threonine protein kinase	0.0303	0.705	0.8299
Echinococcus multilocularis	titin	0.0177	0.1505	0.1505
Schistosoma mansoni	hypothetical protein	0.0177	0.1505	0.1771
Echinococcus multilocularis	Immunoglobulin	0.0146	0.018	0.018
Loa Loa (eye worm)	raf kinase	0.026	0.5164	0.806
Echinococcus granulosus	neuroglian	0.0224	0.3593	0.3593
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0185	0.1887	0.1887
Echinococcus multilocularis	neuroglian	0.0224	0.3593	0.3593
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0177	0.1505	0.2262
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0177	0.1505	0.2262
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0224	0.3593	0.5609
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0177	0.1505	0.2262
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0194	0.2269	0.2269
Schistosoma mansoni	cell adhesion molecule	0.0177	0.1505	0.1771
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0177	0.1505	0.2349
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0177	0.1505	0.2262
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0224	0.3593	0.5403
Brugia malayi	hypothetical protein	0.0289	0.6407	0.9632
Onchocerca volvulus		0.0177	0.1505	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.019	0.2089	0.314
Loa Loa (eye worm)	hypothetical protein	0.0146	0.018	0.0281
Echinococcus multilocularis	neuroglian	0.0181	0.1685	0.1685
Echinococcus granulosus	Immunoglobulin	0.0146	0.018	0.018
Loa Loa (eye worm)	hypothetical protein	0.0289	0.6407	1
Echinococcus granulosus	defective proboscis extension response	0.0146	0.018	0.018
Loa Loa (eye worm)	hypothetical protein	0.0229	0.3773	0.589
Onchocerca volvulus		0.0177	0.1505	1
Schistosoma mansoni	cell adhesion molecule	0.0177	0.1505	0.1771
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.019	0.2089	0.2089
Echinococcus multilocularis	roundabout 2	0.0224	0.3593	0.3593
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0224	0.3593	0.5403
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0177	0.1505	0.2262
Echinococcus granulosus	roundabout 2	0.0224	0.3593	0.3593
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0224	0.3593	0.423
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0146	0.018	0.018
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0224	0.3593	0.3593
Loa Loa (eye worm)	hypothetical protein	0.0146	0.018	0.0281
Schistosoma mansoni	serine/threonine protein kinase	0.0177	0.1505	0.1771
Schistosoma mansoni	vesicular amine transporter	0.0146	0.018	0.0212

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 72.5 nM	Inhibition of B-Raf	ChEMBL.	21536432
IC50 (binding)	= 8164 nM	Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay	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: CHEMBL1780172

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 1512526