TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 322.189 | Formula: C15H13Cl2N3O
H donors: 2 H acceptors: 2 LogP: 3.56 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1Cc2c(C1)cccc2)NNc1c(Cl)cncc1Cl
InChi: 1S/C15H13Cl2N3O/c16-12-7-18-8-13(17)14(12)19-20-15(21)11-5-9-3-1-2-4-10(9)6-11/h1-4,7-8,11H,5-6H2,(H,18,19)(H,20,21)
InChiKey: CMMMFNQHZNIJGB-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	purinergic receptor P2X, ligand-gated ion channel, 7	Starlite/ChEMBL	References

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
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.1106	0.2386	1
Entamoeba histolytica	hypothetical protein	0.1106	0.2386	1
Leishmania major	protein kinase, putative	0.0753	0.1063	0.3757
Loa Loa (eye worm)	hypothetical protein	0.0736	0.0998	0.0812
Schistosoma mansoni	serine/threonine protein kinase	0.0541	0.0268	0.0268
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0753	0.1063	0.3757
Leishmania major	protein kinase, putative	0.0753	0.1063	0.3757
Loa Loa (eye worm)	hypothetical protein	0.1089	0.2321	0.2162
Brugia malayi	Protein kinase domain containing protein	0.0753	0.1063	0.2209
Schistosoma mansoni	serine/threonine protein kinase	0.0541	0.0268	0.0268
Entamoeba histolytica	protein kinase, putative	0.1106	0.2386	1
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.0753	0.1063	0.3757
Echinococcus multilocularis	cyclin dependent kinase	0.0541	0.0268	0.0268
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.1106	0.2386	0.2229
Schistosoma mansoni	serine/threonine protein kinase	0.0753	0.1063	0.1063
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0753	0.1063	0.1063
Schistosoma mansoni	serine/threonine protein kinase	0.1106	0.2386	0.2386
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0541	0.0268	0.0067
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0753	0.1063	0.3757
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.1106	0.2386	1
Echinococcus multilocularis		0.0736	0.0998	0.0998
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.0753	0.1063	0.3757
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.1106	0.2386	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0541	0.0268	0.0067
Echinococcus granulosus	dual specificity	0.1106	0.2386	0.2177
Echinococcus multilocularis	dual specificity	0.1106	0.2386	0.2386
Entamoeba histolytica	protein kinase, putative	0.1106	0.2386	1
Loa Loa (eye worm)	hypothetical protein	0.1502	0.387	0.3744
Brugia malayi	hypothetical protein	0.1502	0.387	1
Brugia malayi	Protein kinase domain containing protein	0.1106	0.2386	0.588
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.3138	1	1
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0753	0.1063	0.3757
Echinococcus granulosus	hypothetical protein	0.0736	0.0998	0.0751
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0753	0.1063	0.0879
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0541	0.0268	0.0067
Loa Loa (eye worm)	hypothetical protein	0.1089	0.2321	0.2162
Loa Loa (eye worm)	hypothetical protein	0.3138	1	1
Echinococcus granulosus	dual specificity protein kinase clk2	0.0753	0.1063	0.0818
Trichomonas vaginalis	CMGC family protein kinase	0.0753	0.1063	1
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0753	0.1063	1
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0753	0.1063	0.3757
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.3138	1	1
Plasmodium falciparum	protein serine/threonine kinase-1	0.0753	0.1063	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.0541	0.0268	0.0268
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.1106	0.2386	1
Schistosoma mansoni	serine/threonine protein kinase	0.0753	0.1063	0.1063
Giardia lamblia	Kinase, CMGC CLK	0.0753	0.1063	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.0541	0.0268	0.0268
Entamoeba histolytica	protein kinase domain containing protein	0.1106	0.2386	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.0541	0.0268	0.0268
Loa Loa (eye worm)	hypothetical protein	0.1502	0.387	0.3744
Plasmodium vivax	serine/threonine kinase-1, putative	0.0753	0.1063	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4200 nM	Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by fluorescence analysis	ChEMBL.	22400713

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: CHEMBL2048278

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 1654840