TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.823 | Formula: C21H15ClN4O
H donors: 1 H acceptors: 3 LogP: 4.47 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C1c2c(ncnc2N)Oc2c1ccc1c2nc(cc1)C
InChi: 1S/C21H15ClN4O/c1-11-2-3-13-6-9-15-16(12-4-7-14(22)8-5-12)17-20(23)24-10-25-21(17)27-19(15)18(13)26-11/h2-10,16H,1H3,(H2,23,24,25)
InChiKey: JJBQRIXEPJMASH-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0348	0.74	0.74
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0303	0.0303
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0019	0.0303	0.0303
Onchocerca volvulus		0.0016	0.0242	0.5
Plasmodium falciparum	protein kinase, putative	0.0005	0	0.5
Echinococcus granulosus	protein kinase c iota type	0.0019	0.0303	0.0303
Echinococcus granulosus	N chimaerin	0.0016	0.0242	0.0242
Brugia malayi	Protein kinase domain containing protein	0.0019	0.0303	0.0065
Schistosoma mansoni	unc-13 (munc13)	0.0016	0.0242	0.0242
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0005	0	0.5
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0016	0.0242	0.0242
Echinococcus multilocularis	protein kinase c epsilon type	0.0019	0.0303	0.0303
Entamoeba histolytica	protein kinase, putative	0.0348	0.74	1
Schistosoma mansoni	protein kinase C mu	0.0019	0.0303	0.0303
Schistosoma mansoni	diacylglycerol kinase theta	0.0016	0.0242	0.0242
Entamoeba histolytica	hypothetical protein	0.0016	0.0242	0.0328
Echinococcus multilocularis	protein kinase c eta type	0.0016	0.0242	0.0242
Echinococcus granulosus	protein kinase c epsilon type	0.0019	0.0303	0.0303
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0348	0.7397	0.7397
Schistosoma mansoni	atypical protein kinase C	0.0019	0.0303	0.0303
Echinococcus granulosus	Protein kinase C brain isozyme	0.0019	0.0303	0.0303
Brugia malayi	Raf kinase	0.0452	0.9647	1
Schistosoma mansoni	protein kinase C	0.0016	0.0242	0.0242
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0016	0.0242	0.0242
Schistosoma mansoni	serine/threonine protein kinase	0.0348	0.74	0.74
Schistosoma mansoni	serine/threonine protein kinase	0.0468	1	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0005	0	0.5
Brugia malayi	Protein kinase c protein 2	0.0019	0.0303	0.0065
Schistosoma mansoni	vav2	0.0016	0.0242	0.0242
Schistosoma mansoni	unc-13 (munc13)	0.0016	0.0242	0.0242
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0005	0	0.5
Onchocerca volvulus		0.0016	0.0242	0.5
Loa Loa (eye worm)	raf kinase	0.0466	0.9951	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0019	0.0303	0.0063
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0303	0.0303
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0019	0.0303	0.0065
Echinococcus multilocularis	N chimaerin	0.0016	0.0242	0.0242
Entamoeba histolytica	protein kinase, putative	0.0348	0.74	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.0016	0.0242	0.0328
Schistosoma mansoni	hypothetical protein	0.0016	0.0242	0.0242
Onchocerca volvulus		0.0016	0.0242	0.5
Trypanosoma brucei	protein kinase, putative	0.0005	0	0.5
Schistosoma mansoni	protein kinase C mu	0.0016	0.0242	0.0242
Leishmania major	protein kinase, putative	0.0005	0	0.5
Brugia malayi	C1-like domain containing protein	0.0019	0.0303	0.0065
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0266	0.5622	0.5541
Brugia malayi	protein kinase C3,putative	0.0019	0.0303	0.0065
Schistosoma mansoni	rac gtpase activating protein	0.0016	0.0242	0.0242
Brugia malayi	protein kinase C II.	0.0019	0.0303	0.0065
Echinococcus granulosus	Rac GTPase activating protein 1	0.0016	0.0242	0.0242
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0303	0.0303
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0019	0.0303	0.0303
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0303	0.0303
Toxoplasma gondii	diacylglycerol kinase, putative	0.0016	0.0242	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0016	0.0242	0.0242
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0016	0.0242	0.0242
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0016	0.0242	0.0242
Echinococcus granulosus	unc 13 munc13	0.0016	0.0242	0.0242
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0348	0.7397	0.7397
Echinococcus multilocularis	myotubularin protein 13	0.0016	0.0242	0.0242
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0468	1	1
Schistosoma mansoni	diacylglycerol kinase theta	0.0016	0.0242	0.0242
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0019	0.0303	0.0063
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0016	0.0242	0.0242
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0303	0.0303
Echinococcus multilocularis	protein kinase c iota type	0.0019	0.0303	0.0303
Entamoeba histolytica	diacylglycerol kinase, putative	0.0016	0.0242	0.0328
Echinococcus granulosus	myotubularin protein 13	0.0016	0.0242	0.0242
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0016	0.0242	0.0242
Echinococcus granulosus	protein kinase c eta type	0.0016	0.0242	0.0242
Echinococcus multilocularis	unc 13 (munc13)	0.0016	0.0242	0.0242
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0019	0.0303	0.0303
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0016	0.0242	0.0242
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0019	0.0303	0.0063
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.0348	0.74	0.74
Echinococcus granulosus	Diacylglycerol kinase theta	0.0016	0.0242	0.0242

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 28.33 %	Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 50 ug/ml after 48 hr by MTT assay relative to control	ChEMBL.	No reference
IC50 (functional)	= 6.3 ug ml-1	Cytotoxicity against Homo sapiens (human) HepG2 cells after 48 hr by MTT assay	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL2282598

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1808994