TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 523.625 | Formula: C31H33N5O3
H donors: 1 H acceptors: 2 LogP: 2.49 Rotable bonds: 2
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)C[C@H]1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=O)NC2=O
InChi: 1S/C31H33N5O3/c1-33-12-14-34(15-13-33)18-21-10-11-35-19-24(22-6-2-4-8-26(22)35)28-29(31(38)32-30(28)37)25-20-36(16-17-39-21)27-9-5-3-7-23(25)27/h2-9,19-21H,10-18H2,1H3,(H,32,37,38)/t21-/m0/s1
InChiKey: QKXPAKQCFJVAFI-NRFANRHFSA-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, iota	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, epsilon	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, gamma	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, delta	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, alpha	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, eta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Protein kinase c protein 2	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	serine:threonine protein kinase N2	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
Echinococcus granulosus	protein kinase c iota type	Get druggable targets OG5_131830	All targets in OG5_131830
Echinococcus granulosus	protein kinase c epsilon type	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma japonicum	ko:K06069 atypical protein kinase C, putative	Get druggable targets OG5_131830	All targets in OG5_131830
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Echinococcus granulosus	Protein kinase C brain isozyme	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Echinococcus granulosus	RNA directed DNA polymerase	Get druggable targets OG5_129482	All targets in OG5_129482
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
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
Echinococcus granulosus	serine:threonine protein kinase N2	Get druggable targets OG5_129314	All targets in OG5_129314
Onchocerca volvulus		Get druggable targets OG5_132502	All targets in OG5_132502
Echinococcus multilocularis	serine threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	Get druggable targets OG5_131830	All targets in OG5_131830
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma japonicum	IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing	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
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	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
Schistosoma japonicum	Calcium-dependent protein kinase C, putative	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
Schistosoma japonicum	Protein kinase C alpha type, putative	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129482	All targets in OG5_129482
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Brugia malayi	protein kinase C3,putative	Get druggable targets OG5_131830	All targets in OG5_131830
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
Echinococcus granulosus	protein kinase C gamma type	Get druggable targets OG5_129482	All targets in OG5_129482
Brugia malayi	protein kinase C II.	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma japonicum	Protein kinase C gamma type, 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
Schistosoma mansoni	atypical protein kinase C	Get druggable targets OG5_131830	All targets in OG5_131830
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus multilocularis	protein kinase c iota type	Get druggable targets OG5_131830	All targets in OG5_131830
Echinococcus multilocularis	Protein kinase C, brain isozyme	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

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
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.4084	0.4042
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Loa Loa (eye worm)	hypothetical protein	0.022	0.6397	0.6371
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Echinococcus granulosus	protein kinase c iota type	0.0227	0.6735	0.6712
Echinococcus granulosus	protein kinase c epsilon type	0.0302	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0302	1	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0242	0.7356	0.7337
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0168	0.4155	1
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0143	0.3043	0.2994
Loa Loa (eye worm)	hypothetical protein	0.0143	0.3043	0.2994
Echinococcus multilocularis	protein kinase c iota type	0.0227	0.6735	0.6712
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0075	0.0071	0.5
Toxoplasma gondii	AGC kinase	0.0075	0.0071	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0278	0.8959	0.8952
Loa Loa (eye worm)	hypothetical protein	0.0196	0.5356	0.5323
Echinococcus granulosus	serine:threonine protein kinase N2	0.0168	0.4155	0.4113
Loa Loa (eye worm)	hypothetical protein	0.0167	0.4084	0.4042
Brugia malayi	protein kinase C3,putative	0.0154	0.3534	0.3489
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0144	0.3079	0.303
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0143	0.3043	0.2994
Schistosoma mansoni	serine/threonine protein kinase	0.0278	0.8959	0.8952
Echinococcus multilocularis	serine threonine protein kinase	0.0225	0.6646	0.6622
Brugia malayi	Protein kinase c protein 2	0.0205	0.5758	0.5728
Echinococcus granulosus	RNA directed DNA polymerase	0.0143	0.3043	0.2994
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0161	0.3854	0.381
Onchocerca volvulus		0.0167	0.4084	0.5
Schistosoma mansoni	atypical protein kinase C	0.0235	0.7055	0.7034
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0152	0.3445	0.3399
Schistosoma mansoni	cathepsin D (A01 family)	0.0144	0.3079	0.303
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Schistosoma mansoni	serine/threonine protein kinase	0.0278	0.8959	0.8952
Loa Loa (eye worm)	hypothetical protein	0.0167	0.4084	0.4042
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0302	1	1
Echinococcus granulosus	protein kinase C gamma type	0.0225	0.6646	0.6622
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0071	1
Schistosoma mansoni	serine/threonine protein kinase	0.0302	1	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0278	0.8959	0.8952
Loa Loa (eye worm)	hypothetical protein	0.0242	0.7356	0.7337

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.55 uM	Effective concentration for 50% inhibition of Endothelial cell- based plasminogen activator activity relative to control by beta-PDBu stimulation	ChEMBL.	8709095
ED50 (functional)	= 7.5 uM	Effective dose against plasminogen activator activity stimulated by phorbol ester in endothelial cells	ChEMBL.	8709095
IC50 (binding)	= 0.024 uM	Inhibition of Protein kinase C beta 2	ChEMBL.	8709095
IC50 (binding)	= 0.024 uM	Inhibition of Protein kinase C beta 2	ChEMBL.	8709095
IC50 (binding)	= 0.03 uM	Inhibition of Protein kinase C beta 1	ChEMBL.	8709095
IC50 (binding)	= 0.03 uM	Inhibition of Protein kinase C beta 1	ChEMBL.	8709095
IC50 (binding)	= 1.8 uM	Inhibition of Protein kinase C alpha	ChEMBL.	8709095
IC50 (binding)	= 1.8 uM	Inhibition of Protein kinase C alpha	ChEMBL.	8709095
IC50 (binding)	= 2 uM	Inhibition of Protein kinase C eta	ChEMBL.	8709095
IC50 (binding)	= 2 uM	Inhibition of Protein kinase C eta	ChEMBL.	8709095
IC50 (binding)	= 2.8 uM	Inhibition of Protein kinase C delta	ChEMBL.	8709095
IC50 (binding)	= 2.8 uM	Inhibition of Protein kinase C delta	ChEMBL.	8709095
IC50 (binding)	= 3.2 uM	Inhibition of Protein kinase C gamma	ChEMBL.	8709095
IC50 (binding)	= 3.2 uM	Inhibition of Protein kinase C gamma	ChEMBL.	8709095
IC50 (binding)	> 5 uM	Inhibition of Protein kinase C epsilon	ChEMBL.	8709095
IC50 (binding)	> 5 uM	Inhibition of Protein kinase C zeta	ChEMBL.	8709095
IC50 (binding)	> 5 uM	Inhibition of Protein kinase C epsilon	ChEMBL.	8709095
IC50 (binding)	> 5 uM	Inhibition of Protein kinase C zeta	ChEMBL.	8709095
Tox50 (ADMET)	> 20 uM	Concentration for 50% cell death determined by lysosomal staining in the neutral red viability assay.	ChEMBL.	8709095

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: CHEMBL91959
PubChem: 10768377

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 148549