TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 301.168 | Formula: C13H14Cl2N2O2
H donors: 0 H acceptors: 2 LogP: 2.31 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCN1CCN(CC1=O)C(=O)c1cccc(c1Cl)Cl
InChi: 1S/C13H14Cl2N2O2/c1-2-16-6-7-17(8-11(16)18)13(19)9-4-3-5-10(14)12(9)15/h3-5H,2,6-8H2,1H3
InChiKey: VDNKSPRBWFGCOZ-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	No 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
Echinococcus granulosus	integrin alpha ps	0.0081	0.1759	0.2136
Brugia malayi	hypothetical protein	0.0235	0.8238	1
Schistosoma mansoni	serine/threonine protein kinase	0.0094	0.2315	0.3912
Brugia malayi	Integrin alpha pat-2 precursor	0.018	0.5918	0.7105
Loa Loa (eye worm)	hypothetical protein	0.0042	0.014	0.014
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0517	0.0906
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.2315	1
Schistosoma mansoni	P2X receptor subunit	0.0082	0.1818	0.3072
Loa Loa (eye worm)	hypothetical protein	0.0141	0.4298	0.4298
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0517	0.0906
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.2315	1
Brugia malayi	MAP kinase sur-1	0.0051	0.0517	0.0367
Echinococcus granulosus	survival motor neuron protein 1	0.0235	0.8238	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0517	0.0906
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.1818	0.2207
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0094	0.2315	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0223	0.0271
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0391	0.0209
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0223	0.0271
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.2315	1
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.0517	0.0628
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.1818	0.2207
Schistosoma mansoni	P2X receptor subunit	0.0082	0.1818	0.3072
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0223	0.0377
Schistosoma mansoni	hypothetical protein	0.0048	0.0391	0.066
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.0517	0.0628
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.0517	0.0628
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0094	0.2315	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0223	0.0377
Schistosoma mansoni	integrin alpha	0.018	0.5918	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0094	0.2315	0.2315
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.0517	0.0874
Trypanosoma cruzi	polo-like protein kinase, putative	0.0094	0.2315	1
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.2315	1
Echinococcus multilocularis	integrin alpha ps	0.0081	0.1759	0.2136
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0223	0.0377
Schistosoma mansoni	integrin alpha-ps	0.0081	0.1759	0.2973
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.0517	0.0628
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.1818	0.2207
Giardia lamblia	Kinase, PLK	0.0094	0.2315	1
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.2315	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0094	0.2315	1
Schistosoma mansoni	P2X receptor subunit	0.0082	0.1818	0.3072
Loa Loa (eye worm)	hypothetical protein	0.0136	0.4082	0.4082
Schistosoma mansoni	kinase	0.0048	0.039	0.0658
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0223	0.0271
Schistosoma mansoni	P2X receptor subunit	0.0082	0.1818	0.3072
Echinococcus multilocularis	integrin alpha ps	0.0081	0.1759	0.2136
Echinococcus multilocularis	survival motor neuron protein 1	0.0235	0.8238	1
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.1818	0.2207
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.1818	0.2207
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2539	0.2539
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.2315	1
Echinococcus multilocularis	integrin alpha 3	0.0138	0.4159	0.5048
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0223	0.0271
Trypanosoma brucei	polo-like protein kinase	0.0094	0.2315	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.0517	0.0517
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.2315	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0094	0.2315	0.261
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0391	0.066
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0223	0.0223
Schistosoma mansoni	integrin alpha-ps	0.0042	0.014	0.0236
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0094	0.2315	0.2811
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0094	0.2315	0.2811
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.1818	0.2207
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0051	0.0517	0.5
Echinococcus granulosus	integrin alpha 3	0.0138	0.4159	0.5048
Trichomonas vaginalis	CAMK family protein kinase	0.0094	0.2315	1
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0136	0.4082	0.4815
Loa Loa (eye worm)	hypothetical protein	0.0235	0.8238	0.8238
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.0517	0.0906

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.7	SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860	ChEMBL.	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: CHEMBL2218644

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 1698942