TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 309.791 | Formula: C15H20ClN3O2
H donors: 2 H acceptors: 2 LogP: 3.41 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)Nc1onc(c1Cl)C
InChi: 1S/C15H20ClN3O2/c1-8-12(16)13(21-19-8)17-14(20)18-15-5-9-2-10(6-15)4-11(3-9)7-15/h9-11H,2-7H2,1H3,(H2,17,18,20)
InChiKey: XDWYNXBHJHLILV-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	epoxide hydrolase 2, cytoplasmic	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	Get druggable targets OG5_129061	All targets in OG5_129061
Mycobacterium ulcerans	epoxide hydrolase EphA	Get druggable targets OG5_129061	All targets in OG5_129061

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
Onchocerca volvulus		0.023	0.0036	0.5
Brugia malayi	p70 ribosomal S6 kinase beta	0.9017	0.9746	0.9745
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Trypanosoma brucei	rac serine-threonine kinase, putative	0.9248	1	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0297	0.011	0.0111
Schistosoma mansoni	serine/threonine kinase	0.309	0.3196	0.4772
Trichomonas vaginalis	AGC family protein kinase	0.309	0.3196	0.3172
Echinococcus granulosus	protein kinase c iota type	0.309	0.3196	0.4772
Entamoeba histolytica	PH domain containing protein kinase, putative	0.6224	0.6659	0.6647
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.5994	0.6405	1
Schistosoma mansoni	atypical protein kinase C	0.309	0.3196	0.4772
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0297	0.011	0.0111
Loa Loa (eye worm)	AGC/AKT protein kinase	0.9248	1	1
Giardia lamblia	Kinase, AGC PKA	0.5994	0.6405	0.5
Onchocerca volvulus		0.023	0.0036	0.5
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.5927	0.6331	0.9505
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Trypanosoma brucei	Serine/threonine-protein kinase NEK21, putative	0.0297	0.011	0.0074
Trypanosoma brucei	serine/threonine-protein kinase NRKB, putative	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.309	0.3196	0.3172
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.309	0.3196	0.4772
Echinococcus granulosus	protein kinase C gamma type	0.309	0.3196	0.4772
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.309	0.3196	0.4772
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.5994	0.6405	0.9616
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Onchocerca volvulus		0.023	0.0036	0.5
Entamoeba histolytica	hypothetical protein	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.309	0.3196	0.4772
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0297	0.011	0.0074
Echinococcus granulosus	nervana 2	0.5927	0.6331	0.9505
Toxoplasma gondii	AGC kinase	0.9017	0.9746	1
Entamoeba histolytica	protein kinase, putative	0.9248	1	1
Echinococcus multilocularis	nervana 2	0.5927	0.6331	0.9505
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.6224	0.6659	1
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0297	0.011	0.0111
Echinococcus granulosus	serine:threonine protein kinase N2	0.309	0.3196	0.4772
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.309	0.3196	0.3172
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0297	0.011	1
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0297	0.011	0.0111
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	0.0197	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.309	0.3196	0.3172
Trichomonas vaginalis	AGC family protein kinase	0.9248	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Schistosoma mansoni	serine/threonine protein kinase	0.309	0.3196	0.4772
Echinococcus multilocularis	protein kinase c epsilon type	0.309	0.3196	0.4772
Schistosoma mansoni	serine/threonine-protein kinase	0.6224	0.6659	1
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Echinococcus granulosus	nervana 2	0.5927	0.6331	0.9505
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0297	0.011	0.0111
Schistosoma mansoni	serine/threonine protein kinase	0.309	0.3196	0.4772
Leishmania major	protein kinase, putative	0.0297	0.011	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.5994	0.6405	0.9616
Plasmodium falciparum	calcium-dependent protein kinase 7	0.0297	0.011	0.0116
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.309	0.3196	0.4772
Schistosoma mansoni	serine/threonine protein kinase	0.309	0.3196	0.4772
Loa Loa (eye worm)	hypothetical protein	0.309	0.3196	0.3172
Trypanosoma cruzi	NIMA-related kinase, putative	0.0297	0.011	0.0111
Onchocerca volvulus	Abnormal cell migration protein 10 homolog	0.023	0.0036	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Trypanosoma cruzi	NIMA-related kinase, putative	0.0297	0.011	0.0111
Entamoeba histolytica	protein kinase, putative	0.0297	0.011	0.0074
Echinococcus multilocularis	nervana 2	0.5927	0.6331	0.9505
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.5994	0.6405	0.9616
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0197	0	0.5
Entamoeba histolytica	PH domain containing protein kinase, putative	0.6224	0.6659	0.6647
Entamoeba histolytica	protein kinase, putative	0.0297	0.011	0.0074
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.9248	1	1
Trypanosoma cruzi	Protein kinase B	0.6224	0.6659	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.5927	0.6331	0.9505
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	0.0297	0.011	0.0111
Echinococcus granulosus	NDR protein kinase	0.309	0.3196	0.4772
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0297	0.011	0.0074
Entamoeba histolytica	protein kinase, putative	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.9248	1	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.309	0.3196	0.3172
Onchocerca volvulus		0.023	0.0036	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.309	0.3196	0.4772
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.309	0.3196	0.3172
Trichomonas vaginalis	AGC family protein kinase	0.9248	1	1
Echinococcus multilocularis	rac serine:threonine kinase	0.6224	0.6659	1
Schistosoma mansoni	serine/threonine-protein kinase	0.6224	0.6659	1
Plasmodium vivax	calcium-dependent protein kinase 7, putative	0.0297	0.011	0.0116
Echinococcus granulosus	Protein kinase C brain isozyme	0.309	0.3196	0.4772
Schistosoma mansoni	serine/threonine protein kinase	0.309	0.3196	0.4772
Onchocerca volvulus	Putative neuronal RhoA GEF protein	0.023	0.0036	0.5
Echinococcus multilocularis	protein kinase c iota type	0.309	0.3196	0.4772
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Entamoeba histolytica	protein kinase, putative	0.9017	0.9746	0.9745
Leishmania major	protein kinase, putative	0.0297	0.011	1
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.309	0.3196	0.3172
Onchocerca volvulus	Putative zinc finger protein	0.023	0.0036	0.5
Trypanosoma brucei	protein kinase, putative	0.0297	0.011	0.0074
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.309	0.3196	0.4772
Echinococcus granulosus	serine threonine protein kinase nrc	0.5994	0.6405	0.9616
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.5994	0.6405	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.309	0.3196	0.3172
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.5927	0.6331	0.9505
Schistosoma mansoni	serine/threonine protein kinase	0.309	0.3196	0.4772
Trichomonas vaginalis	AGC family protein kinase	0.9248	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.309	0.3196	0.4772
Entamoeba histolytica	p21-activated kinase	0.0297	0.011	0.0074
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.309	0.3196	0.4772
Echinococcus granulosus	serine/threonine protein kinase	0.6224	0.6659	1
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0297	0.011	0.0111
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.9017	0.9746	0.9745
Onchocerca volvulus		0.023	0.0036	0.5
Echinococcus multilocularis	serine:threonine protein kinase 38	0.309	0.3196	0.4772
Entamoeba histolytica	protein kinase, putative	0.9248	1	1
Trichomonas vaginalis	AGC family protein kinase	0.9248	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.3024	0.3123	0.3098
Brugia malayi	Hr1 repeat family protein	0.309	0.3196	0.3172
Trypanosoma brucei	serine/threonine-protein kinase NrkA	0.0297	0.011	0.0074
Brugia malayi	Protein kinase domain containing protein	0.309	0.3196	0.3172
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.309	0.3196	0.4772
Trypanosoma brucei	NEK family Serine/threonine-protein kinase, putative	0.0297	0.011	0.0074
Echinococcus granulosus	protein kinase c epsilon type	0.309	0.3196	0.4772
Echinococcus multilocularis	serine threonine protein kinase	0.309	0.3196	0.4772
Trichomonas vaginalis	3-phosphoinositide dependent protein kinase-1, putative	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.9248	1	1
Toxoplasma gondii	protein kinase domain-containing protein	0.0297	0.011	0.0076
Entamoeba histolytica	protein kinase 2, putative	0.5994	0.6405	0.6392
Onchocerca volvulus		0.023	0.0036	0.5
Entamoeba histolytica	protein kinase, putative	0.0297	0.011	0.0074
Onchocerca volvulus	Protein melted homolog	0.023	0.0036	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.309	0.3196	0.4772
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0297	0.011	0.0074
Entamoeba histolytica	protein kinase, putative	0.309	0.3196	0.3172
Toxoplasma gondii	calcium dependent protein kinase CDPK7	0.0297	0.011	0.0076
Entamoeba histolytica	hypothetical protein	0.0297	0.011	0.0074
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0297	0.011	1
Trichomonas vaginalis	ribosomal protein S6 kinase, 90kD, polypeptide, putative	0.0297	0.011	0.0074
Onchocerca volvulus	outspread protein homolog	0.023	0.0036	0.5
Leishmania major	serine/threonine-protein kinase a, putative	0.0297	0.011	1
Brugia malayi	protein kinase C II.	0.309	0.3196	0.3172
Onchocerca volvulus		0.023	0.0036	0.5
Leishmania major	folate/biopterin transporter, putative	0.0297	0.011	1
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.309	0.3196	0.3172
Loa Loa (eye worm)	AGC/NDR protein kinase	0.309	0.3196	0.3172
Entamoeba histolytica	protein kinase, putative	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0297	0.011	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.332	0.3451	0.3427
Schistosoma mansoni	serine/threonine protein kinase	0.309	0.3196	0.4772
Trypanosoma cruzi	serine/threonine-protein kinase NRKB, putative	0.0297	0.011	0.0111
Echinococcus granulosus	Glutaredoxin protein 5	0.5927	0.6331	0.9505

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.5 nM	Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay	ChEMBL.	23498915
MIC (functional)	= 100 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 7 days by microbroth dilution method	ChEMBL.	23498915
MIC (functional)	> 200 ug ml-1	Antibacterial against Escherichia coli K-12	ChEMBL.	23498915

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: CHEMBL2392762

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 1777987