TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.499 | Formula: C25H25N5O
H donors: 2 H acceptors: 2 LogP: 4.6 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cncc(c1Nc1ccc2c(c1C)cc[nH]2)c1ccc(o1)CN1CCCCC1
InChi: 1S/C25H25N5O/c1-17-20-9-10-28-23(20)7-6-22(17)29-25-18(13-26)14-27-15-21(25)24-8-5-19(31-24)16-30-11-3-2-4-12-30/h5-10,14-15,28H,2-4,11-12,16H2,1H3,(H,27,29)
InChiKey: GHCPXYAHSHXFSC-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, theta	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, delta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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

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
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0308	0.5
Brugia malayi	Protein kinase domain containing protein	0.0026	0.0206	0.0275
Schistosoma mansoni	hypothetical protein	0.004	0.0611	0.1168
Echinococcus granulosus	protein kinase C gamma type	0.0026	0.0206	0.0393
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0026	0.0206	0.0206
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1
Onchocerca volvulus		0.0333	0.9242	1
Schistosoma mansoni	hypothetical protein	0.0197	0.5234	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.101	0.1929
Echinococcus granulosus	geminin	0.0197	0.5234	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0308	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0044	0.0742	0.0742
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.101	0.101
Loa Loa (eye worm)	hypothetical protein	0.0058	0.115	0.115
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0026	0.0206	0.0393
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0026	0.0206	0.0393
Echinococcus granulosus	NDR protein kinase	0.0026	0.0206	0.0393
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0026	0.0206	0.0393
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.101	0.1929
Echinococcus multilocularis	protein kinase c epsilon type	0.0044	0.0742	0.1418
Loa Loa (eye worm)	hypothetical protein	0.0176	0.4608	0.4608
Loa Loa (eye worm)	hypothetical protein	0.004	0.0611	0.0611
Echinococcus multilocularis	protein kinase c iota type	0.0044	0.0742	0.1418
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0026	0.0206	0.0393
Entamoeba histolytica	protein kinase, putative	0.0026	0.0206	0.5
Echinococcus multilocularis	geminin	0.0197	0.5234	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.101	0.1929
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1
Schistosoma mansoni	hypothetical protein	0.0197	0.5234	1
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0044	0.0742	0.1418
Echinococcus granulosus	protein kinase c epsilon type	0.0044	0.0742	0.1418
Loa Loa (eye worm)	hypothetical protein	0.0333	0.9242	0.9242
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0308	0.5
Schistosoma mansoni	atypical protein kinase C	0.0044	0.0742	0.1418
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0026	0.0206	0.0206
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0026	0.0206	0.0393
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0308	0.5
Echinococcus granulosus	serine:threonine protein kinase N2	0.0026	0.0206	0.0393
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.101	0.1929
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.101	0.1347
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0206	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0308	0.0308
Brugia malayi	Protein kinase domain containing protein	0.0026	0.0206	0.0275
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1
Loa Loa (eye worm)	hypothetical protein	0.0333	0.9242	0.9242
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.115	0.1535
Entamoeba histolytica	protein kinase, putative	0.0026	0.0206	0.5
Brugia malayi	hypothetical protein	0.0176	0.4608	0.615
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.101	0.1929
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.0742	0.1418
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0026	0.0206	0.0206
Brugia malayi	hypothetical protein	0.0029	0.0308	0.0411
Entamoeba histolytica	protein kinase, putative	0.0026	0.0206	0.5
Brugia malayi	Hr1 repeat family protein	0.0026	0.0206	0.0275
Brugia malayi	protein kinase C II.	0.0044	0.0742	0.099
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.0742	0.1418
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.0308	0.5
Echinococcus granulosus	Protein kinase C brain isozyme	0.0044	0.0742	0.1418
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0206	0.0393
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.115	0.1535
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0206	0.0393
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0026	0.0206	0.0206
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0026	0.0206	0.0206
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0026	0.0206	0.0393
Schistosoma mansoni	serine/threonine kinase	0.0026	0.0206	0.0393
Echinococcus multilocularis	serine threonine protein kinase	0.0026	0.0206	0.0393
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0026	0.0206	0.0206
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.115	0.115
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.0308	1
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0611	0.0816
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0026	0.0206	0.0393
Brugia malayi	p70 ribosomal S6 kinase beta	0.0026	0.0206	0.0275
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1
Brugia malayi	Protein kinase domain containing protein	0.0026	0.0206	0.0275
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.101	0.1929
Leishmania major	hypothetical protein, conserved	0.0029	0.0308	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0274	0.7492	0.7492
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0026	0.0206	0.0393
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.0742	0.1418
Loa Loa (eye worm)	hypothetical protein	0.0333	0.9242	0.9242
Brugia malayi	hypothetical protein	0.0019	0.0003	0.0004
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0308	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0206	0.0393
Entamoeba histolytica	protein kinase, putative	0.0026	0.0206	0.5
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0026	0.0206	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0352	0.9778	0.9778
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.101	0.1929
Echinococcus granulosus	protein kinase c iota type	0.0044	0.0742	0.1418
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0026	0.0206	0.0206
Brugia malayi	follicle stimulating hormone receptor	0.0274	0.7492	1
Trichomonas vaginalis	AGC family protein kinase	0.0026	0.0206	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 41 nM	Inhibition of human PKCtheta by IMAP kinase assay	ChEMBL.	19682896
IC50 (binding)	= 390 nM	Inhibition of human PKCdelta by IMAP kinase assay	ChEMBL.	19682896

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: CHEMBL585113

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 1083560