TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 336.216 | Formula: C16H15Cl2N3O
H donors: 2 H acceptors: 2 LogP: 3.92 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CCc2c(C1)cccc2)NNc1c(Cl)cncc1Cl
InChi: 1S/C16H15Cl2N3O/c17-13-8-19-9-14(18)15(13)20-21-16(22)12-6-5-10-3-1-2-4-11(10)7-12/h1-4,8-9,12H,5-7H2,(H,19,20)(H,21,22)
InChiKey: QXSYWWAPJZSTGM-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
Schistosoma mansoni	histone deacetylase 4 5	0.0094	0.0796	0.0369
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 7	0.0152	0.1524	0.113
Echinococcus multilocularis	histone deacetylase 1	0.0157	0.1582	0.1191
Loa Loa (eye worm)	hypothetical protein	0.0157	0.1582	0.1582
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0442	0.5158	1
Trypanosoma cruzi	histone deacetylase, putative	0.0094	0.0796	0.0747
Trypanosoma cruzi	histone deacetylase 1, putative	0.0157	0.1582	0.2414
Toxoplasma gondii	histone deacetylase SIR2	0.0152	0.1524	0.9488
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.0152	0.1524	0.229
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0828	1	1
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.064	0.0205
Trypanosoma cruzi	histone deacetylase 1, putative	0.0157	0.1582	0.2414
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0828	1	1
Plasmodium vivax	histone deacetylase 2, putative	0.0094	0.0796	0.3095
Trichomonas vaginalis	histone deacetylase, putative	0.0157	0.1582	0.0069
Giardia lamblia	Hypothetical protein	0.0442	0.5158	0.4287
Leishmania major	NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe	0.0152	0.1524	0.1668
Schistosoma mansoni	chromatin regulatory protein sir2	0.0828	1	1
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 6	0.0152	0.1524	0.113
Echinococcus multilocularis	chromatin regulatory protein sir2	0.0442	0.5158	0.4932
Trypanosoma brucei	histone deacetylase, putative	0.0094	0.0796	0.0747
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0442	0.5158	0.4287
Loa Loa (eye worm)	transcriptional regulator	0.0152	0.1524	0.1524
Trypanosoma brucei	Silent information regulator 2 related protein 1	0.0442	0.5158	1
Echinococcus granulosus	histone deacetylase 6	0.0094	0.0796	0.0369
Loa Loa (eye worm)	sirtuin 4	0.0152	0.1524	0.1524
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0152	0.1524	0.1524
Echinococcus granulosus	NAD dependent deacetylase sirtuin 3	0.0442	0.5158	0.4932
Echinococcus granulosus	histone deacetylase 1	0.0157	0.1582	0.1191
Leishmania major	histone deacetylase, putative	0.0157	0.1582	0.1801
Echinococcus multilocularis	histone deacetylase 6	0.0101	0.0874	0.0449
Brugia malayi	histone deacetylase 3 (HD3)	0.0157	0.1582	0.1582
Plasmodium vivax	histone deacetylase, putative	0.0094	0.0796	0.3095
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.064	0.0205
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.064	0.0205
Schistosoma mansoni	chromatin regulatory protein sir2	0.0442	0.5158	0.4932
Schistosoma mansoni	chromatin regulatory protein sir2	0.0442	0.5158	0.4932
Loa Loa (eye worm)	hypothetical protein	0.0828	1	1
Schistosoma mansoni	P2X receptor subunit	0.0082	0.064	0.0205
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0448	0.5235	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0442	0.5158	0.4287
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0066	0.0444	0.5
Loa Loa (eye worm)	transcriptional regulator	0.0152	0.1524	0.1524
Plasmodium vivax	histone deacetylase 1, putative	0.0157	0.1582	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0444	0.0444
Loa Loa (eye worm)	histone deacetylase	0.0094	0.0796	0.0796
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.0152	0.1524	0.229
Mycobacterium ulcerans	NAD-dependent deacetylase	0.0152	0.1524	0.5
Trypanosoma brucei	Silent information regulator 2 related protein 3	0.0152	0.1524	0.229
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0157	0.1582	0.0069
Loa Loa (eye worm)	transcriptional regulator	0.0442	0.5158	0.5158
Trypanosoma brucei	histone deacetylase 1	0.0157	0.1582	0.2414
Toxoplasma gondii	histone deacetylase HDAC1	0.0094	0.0796	0.3095
Loa Loa (eye worm)	hypothetical protein	0.0676	0.8088	0.8088
Mycobacterium ulcerans	Sir2-like regulatory protein	0.0152	0.1524	0.5
Trypanosoma cruzi	histone deacetylase, putative	0.0094	0.0796	0.0747
Schistosoma mansoni	histone deacetylase	0.0157	0.1582	0.1191
Schistosoma mansoni	P2X receptor subunit	0.0082	0.064	0.0205
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 3	0.0442	0.5158	0.4932
Plasmodium falciparum	transcriptional regulatory protein sir2b	0.0152	0.1524	0.9258
Trichomonas vaginalis	histone deacetylase, putative	0.0157	0.1582	0.0069
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.0828	1	1
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0442	0.5158	0.5158
Giardia lamblia	Histone deacetylase	0.0157	0.1582	0.0069
Toxoplasma gondii	histone deacetylase HDAC2	0.0157	0.1582	1
Schistosoma mansoni	histone deacetylase 4 5	0.0094	0.0796	0.0369
Schistosoma mansoni	histone deacetylase hda2	0.0101	0.0874	0.0449
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.064	0.0205
Echinococcus granulosus	histone deacetylase 3	0.0157	0.1582	0.1191
Brugia malayi	histone deacetylase 1 (HD1)	0.0157	0.1582	0.1582
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.0828	1	1
Schistosoma mansoni	histone deacetylase	0.0157	0.1582	0.1191
Echinococcus granulosus	histone deacetylase	0.0094	0.0796	0.0369
Trichomonas vaginalis	histone deacetylase, putative	0.0157	0.1582	0.0069
Loa Loa (eye worm)	histone deacetylase 1	0.0157	0.1582	0.1582
Leishmania major	sir2-family protein-like protein	0.0152	0.1524	0.1668
Trichomonas vaginalis	histone deacetylase, putative	0.0157	0.1582	0.0069
Schistosoma mansoni	chromatin regulatory protein sir2	0.0152	0.1524	0.113
Echinococcus granulosus	chromatin regulatory protein sir2	0.0442	0.5158	0.4932
Mycobacterium tuberculosis	Transcriptional regulatory protein	0.0152	0.1524	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0152	0.1524	0.9488
Echinococcus granulosus	histone deacetylase 6	0.0094	0.0796	0.0369
Brugia malayi	Histone deacetylase family protein	0.0094	0.0796	0.0796
Leishmania major	histone deacetylase, putative	0.0157	0.1582	0.1801
Echinococcus granulosus	NAD dependent deacetylase sirtuin 6	0.0152	0.1524	0.113
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.064	0.0205
Toxoplasma gondii	histone deacetylase SIR2-like	0.0152	0.1524	0.9488
Echinococcus multilocularis	histone deacetylase 6	0.0094	0.0796	0.0369
Trypanosoma brucei	SIR2-like protein 4, putative	0.0152	0.1524	0.229
Brugia malayi	Histone deacetylase 1	0.0157	0.1582	0.1582
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0157	0.1582	0.0069
Loa Loa (eye worm)	histone deacetylase 7A	0.0094	0.0796	0.0796
Echinococcus multilocularis	histone deacetylase 7	0.0094	0.0796	0.0369
Echinococcus multilocularis	histone deacetylase 3	0.0157	0.1582	0.1191
Schistosoma mansoni	P2X receptor subunit	0.0082	0.064	0.0205
Plasmodium falciparum	histone deacetylase 1	0.0157	0.1582	1
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0442	0.5158	1
Brugia malayi	Histone deacetylase family protein	0.0094	0.0796	0.0796
Toxoplasma gondii	histone deacetylase HDAC3	0.0157	0.1582	1
Trypanosoma brucei	histone deacetylase 3	0.0094	0.0796	0.0747
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0828	1	1
Echinococcus granulosus	NAD dependent deacetylase sirtuin 7	0.0152	0.1524	0.113
Entamoeba histolytica	histone deacetylase, putative	0.0157	0.1582	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0041	0.0041
Schistosoma mansoni	chromatin regulatory protein sir2	0.0152	0.1524	0.113
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0828	1	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.0442	0.5158	0.4932
Echinococcus multilocularis	histone deacetylase 6	0.0094	0.0796	0.0369
Plasmodium vivax	NAD-dependent deacetylase, putative	0.0152	0.1524	0.9488
Trichomonas vaginalis	histone deacetylase, putative	0.0157	0.1582	0.0069
Plasmodium falciparum	transcriptional regulatory protein sir2a	0.0152	0.1524	0.9258
Brugia malayi	histone deacetylase 11	0.0066	0.0444	0.0444
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.064	0.0205
Trypanosoma cruzi	histone deacetylase, putative	0.0094	0.0796	0.0747
Loa Loa (eye worm)	histone deacetylase 11	0.0066	0.0444	0.0444
Trichomonas vaginalis	histone deacetylase, putative	0.0157	0.1582	0.0069
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0152	0.1524	0.1524
Trypanosoma brucei	histone deacetylase 4	0.0094	0.0796	0.0747
Schistosoma mansoni	P2X receptor subunit	0.0082	0.064	0.0205
Echinococcus granulosus	histone deacetylase 6	0.0101	0.0874	0.0449
Echinococcus multilocularis	histone deacetylase	0.0094	0.0796	0.0369
Echinococcus granulosus	histone deacetylase 7	0.0094	0.0796	0.0369
Loa Loa (eye worm)	histone deacetylase 3	0.0157	0.1582	0.1582
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0442	0.5158	0.9792
Schistosoma mansoni	chromatin regulatory protein sir2	0.0152	0.1524	0.113
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.0828	1	1
Leishmania major	silent information regulator 2, putative	0.0442	0.5158	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0157	0.1582	0.0069

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1100 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: CHEMBL2048277

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 1655840