TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 492.615 | Formula: C30H32N6O
H donors: 2 H acceptors: 2 LogP: 5.25 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)CCOc1ccc(cc1)/C=C/c1cncc(c1Nc1ccc2c(c1C)cc[nH]2)C#N
InChi: 1S/C30H32N6O/c1-22-27-11-12-33-29(27)10-9-28(22)34-30-24(20-32-21-25(30)19-31)6-3-23-4-7-26(8-5-23)37-18-17-36-15-13-35(2)14-16-36/h3-12,20-21,33H,13-18H2,1-2H3,(H,32,34)/b6-3+
InChiKey: JVSULVHQOCWQHQ-ZZXKWVIFSA-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, delta	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, theta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Onchocerca volvulus		Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502

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	ribosomal protein S6 kinase alpha 3	0.0026	0.0206	0.0504
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0206	0.0259
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0026	0.0206	0.0504
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0044	0.0742	0.1816
Echinococcus granulosus	muscleblind protein	0.0158	0.4085	1
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Brugia malayi	Muscleblind-like protein	0.0158	0.4085	0.5149
Loa Loa (eye worm)	hypothetical protein	0.0333	0.9242	0.9242
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0026	0.0206	0.0504
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Schistosoma mansoni	atypical protein kinase C	0.0044	0.0742	0.0935
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.0742	0.0935
Schistosoma mansoni	serine/threonine kinase	0.0026	0.0206	0.0259
Echinococcus granulosus	serine:threonine protein kinase N2	0.0026	0.0206	0.0504
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0026	0.0206	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Echinococcus multilocularis	muscleblind protein 1	0.0158	0.4085	1
Entamoeba histolytica	protein kinase, putative	0.0026	0.0206	0.5
Brugia malayi	Protein kinase domain containing protein	0.0026	0.0206	0.0259
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0026	0.0206	0.0504
Entamoeba histolytica	protein kinase, putative	0.0026	0.0206	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.0742	0.0935
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0026	0.0206	0.0504
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0026	0.0206	0.0206
Brugia malayi	Protein kinase domain containing protein	0.0026	0.0206	0.0259
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4085	0.4085
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0206	0.0259
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0026	0.0206	0.0504
Loa Loa (eye worm)	hypothetical protein	0.0352	0.9778	0.9778
Brugia malayi	p70 ribosomal S6 kinase beta	0.0026	0.0206	0.0259
Echinococcus multilocularis	protein kinase c epsilon type	0.0044	0.0742	0.1816
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0026	0.0206	0.0206
Loa Loa (eye worm)	glutaminase	0.0289	0.7935	0.7935
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0206	0.0259
Entamoeba histolytica	protein kinase, putative	0.0026	0.0206	0.5
Mycobacterium ulcerans	glutaminase	0.0289	0.7935	0.5
Echinococcus granulosus	protein kinase C gamma type	0.0026	0.0206	0.0504
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0026	0.0206	0.0206
Onchocerca volvulus		0.0333	0.9242	0.5
Toxoplasma gondii	AGC kinase	0.0026	0.0206	0.5
Brugia malayi	protein kinase C II.	0.0044	0.0742	0.0935
Trichomonas vaginalis	glutaminase, putative	0.0289	0.7935	1
Echinococcus multilocularis	protein kinase c iota type	0.0044	0.0742	0.1816
Loa Loa (eye worm)	glutaminase 2	0.0289	0.7935	0.7935
Entamoeba histolytica	protein kinase, putative	0.0026	0.0206	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0206	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0333	0.9242	0.9242
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0026	0.0206	0.0504
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Brugia malayi	Protein kinase domain containing protein	0.0026	0.0206	0.0259
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0044	0.0742	0.0742
Echinococcus granulosus	protein kinase c iota type	0.0044	0.0742	0.1816
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4085	0.4085
Echinococcus granulosus	protein kinase c epsilon type	0.0044	0.0742	0.1816
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0026	0.0206	0.0504
Echinococcus granulosus	NDR protein kinase	0.0026	0.0206	0.0504
Schistosoma mansoni	glutaminase	0.0289	0.7935	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0044	0.0742	0.1816
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0026	0.0206	0.0504
Echinococcus multilocularis	serine threonine protein kinase	0.0026	0.0206	0.0504
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0026	0.0206	0.0206
Echinococcus multilocularis	muscleblind protein	0.0158	0.4085	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0026	0.0206	0.0206
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	0.0021
Brugia malayi	Hr1 repeat family protein	0.0026	0.0206	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0333	0.9242	0.9242
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0026	0.0206	0.0206
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0026	0.0206	0.0206
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.0742	0.0935
Brugia malayi	glutaminase DH11.1	0.0289	0.7935	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.6 nM	Inhibition of human PKCtheta by IMAP kinase assay	ChEMBL.	19762237
IC50 (binding)	= 3.6 nM	Inhibition of PKCtheta	ChEMBL.	19854645
IC50 (binding)	= 41 nM	Inhibition of PKCdelta by IMAP kinase assay	ChEMBL.	19762237
IC50 (binding)	= 41 nM	Inhibition of PKCdelta	ChEMBL.	19854645

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: CHEMBL568457

Bibliographic References

2 literature references were 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 1071511