TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 297.355 | Formula: C16H19N5O
H donors: 2 H acceptors: 3 LogP: 1.82 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ncccc1C(=O)c1cccc(n1)N1CCNCCC1
InChi: 1S/C16H19N5O/c17-16-12(4-2-8-19-16)15(22)13-5-1-6-14(20-13)21-10-3-7-18-9-11-21/h1-2,4-6,8,18H,3,7,9-11H2,(H2,17,19)
InChiKey: DZBJTZXFZCERBJ-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, alpha	Starlite/ChEMBL	References
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
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
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_132502	All targets in OG5_132502
Echinococcus multilocularis	telomerase reverse transcriptase subunit	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
Echinococcus multilocularis	serine threonine protein kinase	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 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
Onchocerca volvulus		Get druggable targets OG5_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	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
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	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
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	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
Brugia malayi	Protein kinase c protein 2	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
Echinococcus granulosus	protein kinase C gamma type	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
Echinococcus multilocularis	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 multilocularis	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
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.0504	0.1183
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0938	0.2203
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Brugia malayi	TAR-binding protein	0.0066	0.0938	0.2547
Loa Loa (eye worm)	hypothetical protein	0.0333	0.892	0.892
Schistosoma mansoni	serine/threonine protein kinase	0.0063	0.0845	0.1986
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0036	0.0036	0.0038
Onchocerca volvulus		0.0158	0.3684	0.413
Echinococcus granulosus	tumor protein p63	0.0354	0.9527	1
Echinococcus granulosus	NDR protein kinase	0.0036	0.0036	0.0038
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.0938	0.0938
Echinococcus multilocularis	protein kinase c epsilon type	0.0063	0.0845	0.0887
Onchocerca volvulus		0.0333	0.892	1
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0035	0.0013	0.3615
Brugia malayi	Protein kinase domain containing protein	0.0036	0.0036	0.0099
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.0938	0.0938
Leishmania major	pyruvate kinase	0.0035	0	0.5
Echinococcus multilocularis	RNA directed DNA polymerase	0.0048	0.038	0.0399
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0036	0.0036	0.0036
Schistosoma mansoni	serine/threonine protein kinase	0.0111	0.2269	0.5329
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0504	0.0504
Echinococcus multilocularis	geminin	0.0177	0.4257	0.4469
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0035	0	0.5
Brugia malayi	p70 ribosomal S6 kinase beta	0.0036	0.0036	0.0099
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.0938	0.2547
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0111	0.2269	0.2381
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0036	0.0036	0.0038
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0938	0.2203
Plasmodium vivax	pyruvate kinase, putative	0.0035	0	0.5
Schistosoma mansoni	serine/threonine kinase	0.0036	0.0036	0.0086
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0036	0.0036	0.0036
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0036	0.0036	0.0036
Toxoplasma gondii	AGC kinase	0.0036	0.0036	1
Loa Loa (eye worm)	RNA binding protein	0.0066	0.0938	0.0938
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Loa Loa (eye worm)	hypothetical protein	0.0333	0.892	0.892
Echinococcus granulosus	protein kinase c iota type	0.0062	0.08	0.084
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0036	0.0036	0.0038
Echinococcus granulosus	serine:threonine protein kinase N2	0.0036	0.0036	0.0038
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0035	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0036	0.0036	0.5
Onchocerca volvulus		0.0052	0.0504	0.0565
Echinococcus granulosus	RNA directed DNA polymerase	0.0048	0.038	0.0399
Echinococcus multilocularis	protein kinase c iota type	0.0062	0.08	0.084
Schistosoma mansoni	hypothetical protein	0.0177	0.4257	1
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.005	0.0448	0.0448
Echinococcus granulosus	Protein kinase C brain isozyme	0.0111	0.2269	0.2381
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0048	0.038	0.0399
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0036	0.0036	0.0038
Schistosoma mansoni	hypothetical protein	0.0177	0.4257	1
Echinococcus multilocularis	serine threonine protein kinase	0.0085	0.1505	0.158
Echinococcus granulosus	tar DNA binding protein	0.0066	0.0938	0.0985
Echinococcus multilocularis	tumor protein p63	0.0354	0.9527	1
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.0938	0.0985
Schistosoma mansoni	serine/threonine protein kinase	0.0111	0.2269	0.5329
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0036	0.0036	0.0036
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Brugia malayi	Protein kinase domain containing protein	0.0036	0.0036	0.0099
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Echinococcus granulosus	geminin	0.0177	0.4257	0.4469
Entamoeba histolytica	protein kinase, putative	0.0036	0.0036	0.5
Brugia malayi	protein kinase C II.	0.0063	0.0845	0.2295
Schistosoma mansoni	serine/threonine protein kinase	0.0036	0.0036	0.0086
Brugia malayi	RNA binding protein	0.0066	0.0938	0.2547
Giardia lamblia	Pyruvate kinase	0.0035	0	0.5
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0035	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0036	0.0036	0.5
Mycobacterium ulcerans	pyruvate kinase	0.0035	0	0.5
Brugia malayi	Protein kinase c protein 2	0.0075	0.1212	0.329
Entamoeba histolytica	protein kinase, putative	0.0036	0.0036	0.5
Echinococcus granulosus	protein kinase C gamma type	0.0085	0.1505	0.158
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0938	0.2203
Brugia malayi	Hr1 repeat family protein	0.0036	0.0036	0.0099
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Leishmania major	pyruvate kinase	0.0035	0	0.5
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0036	0.0036	0.0036
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0036	0.0036	0.0038
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0036	0.0036	0.0036
Schistosoma mansoni	serine/threonine protein kinase	0.0036	0.0036	0.0086
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0036	0.0036	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.3684	0.3684
Schistosoma mansoni	serine/threonine protein kinase	0.0036	0.0036	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0048	0.038	0.038
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1143	0.1143
Brugia malayi	Protein kinase domain containing protein	0.0036	0.0036	0.0099
Schistosoma mansoni	serine/threonine protein kinase	0.0036	0.0036	0.0086
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0036	0.0036	0.0038
Echinococcus granulosus	protein kinase c epsilon type	0.0063	0.0845	0.0887
Plasmodium falciparum	pyruvate kinase	0.0035	0	0.5
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0036	0.0036	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0333	0.892	0.892
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0036	0.0036	0.0036
Chlamydia trachomatis	pyruvate kinase	0.0035	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0359	0.9684	0.9684
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0063	0.0845	0.0845
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0938	0.2203
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0036	0.0036	0.0038
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0035	0	0.5
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0036	0.0036	0.0038
Schistosoma mansoni	atypical protein kinase C	0.0062	0.08	0.1879
Trichomonas vaginalis	AGC family protein kinase	0.0036	0.0036	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0938	0.2203
Brugia malayi	hypothetical protein	0.0158	0.3684	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 164 nM	Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP	ChEMBL.	23398373
Ki (binding)	= 255 nM	Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 15 mins by spectrophotometry in presence of ATP	ChEMBL.	23398373
Ki (binding)	= 428 nM	Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after 15 mins by spectrophotometry in presence of ATP	ChEMBL.	23398373
Ki (binding)	= 0.164 uM	Inhibition of PKCtheta	ChEMBL.	22738630
permeability (ADMET)	= 9 ucm/s	Permeability from apical to basolateral side of human Caco2 cells	ChEMBL.	22738630

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: CHEMBL2046624

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 1692353