TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 361.394 | Formula: C21H19N3O3
H donors: 3 H acceptors: 3 LogP: 2.37 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCCCn1cc(c2c1cccc2)C1=C(Nc2ccccc2)C(=O)NC1=O
InChi: 1S/C21H19N3O3/c25-12-6-11-24-13-16(15-9-4-5-10-17(15)24)18-19(21(27)23-20(18)26)22-14-7-2-1-3-8-14/h1-5,7-10,13,25H,6,11-12H2,(H2,22,23,26,27)
InChiKey: APGXSWCOZAHJDR-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	protein kinase C, beta	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, epsilon	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, alpha	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K06068 novel protein kinase C, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Entamoeba histolytica	PH domain containing protein kinase, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Brugia malayi	protein kinase C II.	Get druggable targets OG5_129314	All targets in OG5_129314
Echinococcus multilocularis	serine:threonine protein kinase N2	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma japonicum	Protein kinase C alpha type, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	Protein kinase C brain isozyme	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	Calcium-dependent protein kinase C, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Brugia malayi	Protein kinase c protein 2	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	telomerase reverse transcriptase subunit	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	protein kinase c epsilon type	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma japonicum	Protein kinase C epsilon type, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	Protein kinase C gamma type, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	Protein kinase C alpha type, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	serine threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	RNA directed DNA polymerase	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	protein kinase c epsilon type	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	Get druggable targets OG5_129482	All targets in OG5_129482
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	serine:threonine protein kinase N2	Get druggable targets OG5_129314	All targets in OG5_129314
Echinococcus multilocularis	Protein kinase C, brain isozyme	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	protein kinase C gamma type	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	RNA directed DNA polymerase	Get druggable targets OG5_129482	All targets in OG5_129482

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 multilocularis	thioredoxin glutathione reductase	0.0066	0.0306	0.3297
Echinococcus granulosus	RNA directed DNA polymerase	0.0095	0.0518	0.5581
Schistosoma mansoni	unc-13 (munc13)	0.0026	0.0027	0.0287
Loa Loa (eye worm)	glutathione reductase	0.0066	0.0306	0.3421
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0059	0.0396
Echinococcus multilocularis	serine threonine protein kinase	0.0131	0.0771	0.8315
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0023	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0153	0.0928	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0023	0	0.5
Toxoplasma gondii	RNA-directed DNA polymerase	0.0389	0.2614	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0389	0.2614	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0023	0	0.5
Trypanosoma brucei	telomerase reverse transcriptase	0.0389	0.2614	1
Leishmania major	telomerase reverse transcriptase, putative	0.0389	0.2614	1
Toxoplasma gondii	AGC kinase	0.0031	0.0059	0.0225
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0059	0.0635
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0031	0.0059	0.0225
Brugia malayi	Telomerase reverse transcriptase	0.1035	0.7224	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.01	0.0555	0.6475
Plasmodium falciparum	telomerase reverse transcriptase	0.0389	0.2614	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0389	0.2614	1
Brugia malayi	protein kinase C II.	0.0141	0.0843	0.1166
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0031	0.0059	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0674	0.7934
Plasmodium falciparum	glutathione reductase	0.0066	0.0306	0.117
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0518	0.6018
Brugia malayi	glutathione reductase	0.0066	0.0306	0.0423
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0389	0.2614	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0023	0	0.5
Brugia malayi	Hr1 repeat family protein	0.0031	0.0059	0.0082
Echinococcus granulosus	serine:threonine protein kinase N2	0.0084	0.0438	0.4716
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0031	0.0059	0.0396
Schistosoma mansoni	protein kinase C	0.0026	0.0027	0.0287
Brugia malayi	p70 ribosomal S6 kinase beta	0.0031	0.0059	0.0082
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0059	0.0635
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Brugia malayi	Protein kinase domain containing protein	0.0031	0.0059	0.0082
Echinococcus granulosus	protein kinase c iota type	0.0053	0.0215	0.2321
Echinococcus granulosus	protein kinase C gamma type	0.0131	0.0771	0.8315
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0031	0.0059	0.0396
Echinococcus granulosus	unc 13 munc13	0.0026	0.0027	0.0287
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0059	0.0635
Schistosoma mansoni	atypical protein kinase C	0.0053	0.0215	0.2321
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0031	0.0059	0.0635
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0031	0.0059	0.0635
Echinococcus multilocularis	protein kinase c epsilon type	0.0141	0.0843	0.9084
Plasmodium vivax	glutathione reductase, putative	0.0066	0.0306	0.117
Toxoplasma gondii	thioredoxin reductase	0.0066	0.0306	0.117
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0031	0.0059	0.0635
Brugia malayi	Thioredoxin reductase	0.0066	0.0306	0.0423
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0153	0.0928	1
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0026	0.0027	0.0287
Echinococcus granulosus	serine:threonine protein kinase N2	0.0031	0.0059	0.0635
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0059	0.0635
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0031	0.0059	0.0396
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0031	0.0059	0.0635
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0023	0	0.5
Schistosoma mansoni	serine/threonine kinase	0.0031	0.0059	0.0635
Brugia malayi	Protein kinase domain containing protein	0.0031	0.0059	0.0082
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0023	0	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0066	0.0306	0.117
Echinococcus multilocularis	unc 13 (munc13)	0.0026	0.0027	0.0287
Trypanosoma brucei	trypanothione reductase	0.0066	0.0306	0.117
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0023	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0031	0.0059	0.0082
Echinococcus granulosus	Protein kinase C brain isozyme	0.0153	0.0928	1
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.003	0.0054	0.9191
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Brugia malayi	Protein kinase c protein 2	0.0122	0.0711	0.0985
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0084	0.0438	1
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0095	0.0518	0.5581
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Echinococcus multilocularis	protein kinase c iota type	0.0053	0.0215	0.2321
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0031	0.0059	0.0396
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0031	0.0059	0.0396
Trypanosoma cruzi	trypanothione reductase, putative	0.0066	0.0306	0.117
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0026	0.0027	0.0287
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Treponema pallidum	NADH oxidase	0.0023	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0066	0.0306	0.3297
Loa Loa (eye worm)	thioredoxin reductase	0.0066	0.0306	0.3421
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0066	0.0306	1
Schistosoma mansoni	serine/threonine protein kinase	0.0141	0.0843	0.9084
Echinococcus granulosus	NDR protein kinase	0.0031	0.0059	0.0635
Trichomonas vaginalis	AGC family protein kinase	0.0031	0.0059	1
Plasmodium falciparum	thioredoxin reductase	0.0066	0.0306	0.117
Giardia lamblia	Telomerase catalytic subunit	0.0389	0.2614	1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0031	0.0059	0.0635
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0114	0.0654	0.7049
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0141	0.0843	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0031	0.0059	0.0396
Schistosoma mansoni	unc-13 (munc13)	0.0026	0.0027	0.0287
Schistosoma mansoni	serine/threonine protein kinase	0.0153	0.0928	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0031	0.0059	0.0635
Echinococcus multilocularis	RNA directed DNA polymerase	0.0095	0.0518	0.5581
Leishmania major	trypanothione reductase	0.0066	0.0306	0.117
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0031	0.0059	0.0635
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0031	0.0059	0.0635
Echinococcus granulosus	protein kinase c epsilon type	0.0141	0.0843	0.9084

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.52	Inhibition of PKCbeta2 (unknown origin)	ChEMBL.	No reference
IC50 (binding)	= 30 nM	Inhibitory concentration against recombinant human Protein kinase C beta 2	ChEMBL.	15380221
IC50 (binding)	= 30 nM	Inhibitory concentration against recombinant human Protein kinase C beta 2	ChEMBL.	15380221
IC50 (binding)	= 30 nM	Inhibition of PKCbeta2 (unknown origin)	ChEMBL.	No reference
IC50 (binding)	= 1620 nM	Inhibitory concentration against recombinant human Protein kinase C alpha	ChEMBL.	15380221
IC50 (binding)	= 1620 nM	Inhibitory concentration against recombinant human Protein kinase C alpha	ChEMBL.	15380221
IC50 (binding)	= 6322 nM	Inhibitory concentration against recombinant human Protein kinase C epsilon	ChEMBL.	15380221
IC50 (binding)	= 6322 nM	Inhibitory concentration against recombinant human Protein kinase C epsilon	ChEMBL.	15380221

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: CHEMBL185221

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 323963