TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.843 | Formula: C17H23ClN4O3
H donors: 1 H acceptors: 3 LogP: 0.57 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OCC(=O)N1CCN(CC1)C(=O)N1CCN(CC1)c1ccc(cc1)Cl
InChi: 1S/C17H23ClN4O3/c18-14-1-3-15(4-2-14)19-5-9-21(10-6-19)17(25)22-11-7-20(8-12-22)16(24)13-23/h1-4,23H,5-13H2
InChiKey: CSACMNDNRCQWNM-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	aldo-keto reductase family 1, member C3	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania major	aldo-keto reductase-like protein	aldo-keto reductase family 1, member C3	323 aa	325 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0222	0.026	0.026
Echinococcus granulosus	protein kinase c epsilon type	0.0412	0.1782	0.1782
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0222	0.026	0.0327
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0222	0.026	0.0327
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0222	0.026	0.0327
Entamoeba histolytica	protein kinase, putative	0.0222	0.026	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.1436	1	1
Entamoeba histolytica	protein kinase, putative	0.0222	0.026	0.5
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0222	0.026	0.0327
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0222	0.026	0.026
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0222	0.026	0.026
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0222	0.026	0.026
Entamoeba histolytica	protein kinase, putative	0.0222	0.026	0.5
Loa Loa (eye worm)	hypothetical protein	0.1181	0.7957	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.1024	0.6697	0.6697
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0222	0.026	0.0327
Schistosoma mansoni	serine/threonine protein kinase	0.0412	0.1782	0.1782
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0222	0.026	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Schistosoma mansoni	serine/threonine kinase	0.0222	0.026	0.026
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0412	0.1782	0.2239
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0222	0.026	0.026
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0222	0.026	0.026
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0222	0.026	0.0327
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Echinococcus multilocularis	protein kinase c iota type	0.0379	0.152	0.152
Toxoplasma gondii	AGC kinase	0.0222	0.026	0.5
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0222	0.026	0.026
Echinococcus granulosus	protein kinase C gamma type	0.1279	0.874	0.874
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0222	0.026	0.0327
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Echinococcus granulosus	RNA directed DNA polymerase	0.1024	0.6697	0.6697
Echinococcus granulosus	serine:threonine protein kinase N2	0.0222	0.026	0.026
Schistosoma mansoni	serine/threonine protein kinase	0.0222	0.026	0.026
Echinococcus granulosus	NDR protein kinase	0.0222	0.026	0.026
Schistosoma mansoni	atypical protein kinase C	0.0379	0.152	0.152
Schistosoma mansoni	serine/threonine protein kinase	0.0222	0.026	0.026
Echinococcus multilocularis	protein kinase c epsilon type	0.0412	0.1782	0.1782
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0222	0.026	0.026
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.1024	0.6697	0.6697
Brugia malayi	protein kinase C II.	0.0412	0.1782	0.1903
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0222	0.026	0.026
Schistosoma mansoni	serine/threonine protein kinase	0.0222	0.026	0.026
Loa Loa (eye worm)	hypothetical protein	0.1024	0.6697	0.8417
Onchocerca volvulus		0.019	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0222	0.026	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Loa Loa (eye worm)	hypothetical protein	0.0222	0.026	0.0327
Schistosoma mansoni	serine/threonine protein kinase	0.1436	1	1
Entamoeba histolytica	protein kinase, putative	0.0222	0.026	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Trichomonas vaginalis	AGC family protein kinase	0.0222	0.026	1
Echinococcus granulosus	protein kinase c iota type	0.0379	0.152	0.152
Echinococcus multilocularis	serine threonine protein kinase	0.1279	0.874	0.874
Brugia malayi	Protein kinase c protein 2	0.1218	0.8257	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.1061	0.6997	0.8794
Schistosoma mansoni	serine/threonine protein kinase	0.1436	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.059 uM	Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs	ChEMBL.	24411201
IC50 (binding)	= 0.46 uM	Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay	ChEMBL.	24411201
IC50 (binding)	> 30 uM	Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay	ChEMBL.	24411201
IC50 (binding)	> 30 uM	Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay	ChEMBL.	24411201
IC50 (binding)	> 30 uM	Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay	ChEMBL.	24411201
Ratio IC50 (binding)	= 3	Ratio of IC50 for recombinant AKR1C3 (unknown origin) to IC50 for AKR1C3 (unknown origin) expressed in human HCT116 cells	ChEMBL.	24411201

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: CHEMBL3103323

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 1818968