TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.087 | Formula: C23H17ClN6OS
H donors: 3 H acceptors: 2 LogP: 5.22 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)Nc1nccc2c1ccc(c2N=C(c1csc2c1nc[nH]c2=N)O)C
InChi: InChI=1S/C23H17ClN6OS/c1-12-5-6-16-15(7-8-26-22(16)29-14-4-2-3-13(24)9-14)18(12)30-23(31)17-10-32-20-19(17)27-11-28-21(20)25/h2-11H,1H3,(H,26,29)(H,30,31)(H2,25,27,28)
InChiKey: RFEWCQAWLXXDQI-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	Bibliographic reference
Homo sapiens	colony stimulating factor 1 receptor	No references
Homo sapiens	discoidin domain receptor tyrosine kinase 2	No references
Homo sapiens	Raf-1 proto-oncogene, serine/threonine kinase	No references
Homo sapiens	discoidin domain receptor tyrosine kinase 1	No references
Homo sapiens	B-Raf proto-oncogene, serine/threonine kinase	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130314	All targets in OG5_130314
Echinococcus granulosus	discoidin domain receptor	Get druggable targets OG5_130314	All targets in OG5_130314
Loa Loa (eye worm)	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
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 multilocularis	raf serine:threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Onchocerca volvulus		Get druggable targets OG5_130314	All targets in OG5_130314
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130314	All targets in OG5_130314
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_130314	All targets in OG5_130314
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	Get druggable targets OG5_132967	All targets in OG5_132967
Loa Loa (eye worm)	TK/DDR protein kinase	Get druggable targets OG5_130314	All targets in OG5_130314

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
Plasmodium falciparum	LCCL domain-containing protein	0.0033	0.018	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0506	0.9588	0.958
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.03	0.5487	0.5548
Plasmodium vivax	LCCL domain-containing protein	0.0033	0.018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.018	0.0182
Plasmodium vivax	LCCL domain-containing protein	0.0033	0.018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.018	0.0182
Toxoplasma gondii	F5/8 type C domain-containing protein	0.0033	0.018	0.5
Toxoplasma gondii	F5/8 type C domain-containing protein	0.0033	0.018	0.5
Toxoplasma gondii	F5/8 type C domain-containing protein	0.0033	0.018	0.5
Echinococcus granulosus	discoidin domain receptor	0.0265	0.4794	0.4699
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Trichomonas vaginalis	beta-hexosaminidase B, putative	0.0033	0.018	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Mycobacterium tuberculosis	Possible arabinofuranosyltransferase AftD	0.0033	0.018	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0526	1	1
Trichomonas vaginalis	hypothetical protein	0.0033	0.018	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0033	0.018	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Onchocerca volvulus		0.027	0.4904	1
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Toxoplasma gondii	PA14 domain-containing protein	0.0033	0.018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0265	0.4794	0.4848
Loa Loa (eye worm)	raf kinase	0.0521	0.989	1
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Brugia malayi	Raf kinase	0.0508	0.9637	1
Mycobacterium leprae	PROBABLE CONSERVED TRANSMEMBRANE PROTEIN	0.0033	0.018	0.5
Brugia malayi	Protein kinase domain containing protein	0.027	0.4904	0.5089
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Plasmodium falciparum	LCCL domain-containing protein	0.0033	0.018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0237	0.4243	0.4291
Loa Loa (eye worm)	TK/DDR protein kinase	0.0237	0.4243	0.4291
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0526	1	1
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0033	0.018	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.018	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5 nM	Kinase Activity	BINDINGDB.	No reference
IC50 (binding)	= 9 nM	Kinase Activity	BINDINGDB.	No reference
IC50 (binding)	= 40 nM	Kinase Activity	BINDINGDB.	No reference
IC50 (binding)	= 57 nM	Kinase Activity	BINDINGDB.	No reference
IC50 (binding)	= 66 nM	Kinase Activity	BINDINGDB.	No reference
IC50 (binding)	= 93 nM	Kinase Activity	BINDINGDB.	No reference

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: CHEMBL3954810

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 2142717