TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.45 | Formula: C26H22O5
H donors: 1 H acceptors: 3 LogP: 4.62 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCC1(COC(=O)c2ccccc2)C/C(=C/c2ccc(cc2)c2ccccc2)/C(=O)O1
InChi: 1S/C26H22O5/c27-17-26(18-30-24(28)22-9-5-2-6-10-22)16-23(25(29)31-26)15-19-11-13-21(14-12-19)20-7-3-1-4-8-20/h1-15,27H,16-18H2/b23-15-
InChiKey: MTAAXYMQPQSRMP-HAHDFKILSA-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Calcium-dependent protein kinase C, putative	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)	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
Echinococcus multilocularis	Protein kinase C, brain isozyme	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
Echinococcus granulosus	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
Schistosoma mansoni	serine/threonine protein kinase	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
Echinococcus granulosus	protein kinase C gamma type	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 gamma 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
Echinococcus multilocularis	telomerase reverse transcriptase subunit	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 japonicum	Protein kinase C alpha type, putative	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
Loa Loa (eye worm)	hypothetical protein	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

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	NADP dependent isocitrate dehydrogenase	0.0107	1	1
Brugia malayi	Probable isocitrate dehydrogenase	0.0013	0.03	0.0277
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0107	1	0.5
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0107	1	0.5
Echinococcus granulosus	Protein kinase C brain isozyme	0.0067	0.5841	0.5832
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0013	0.03	1
Schistosoma mansoni	atypical protein kinase C	0.0018	0.0776	0.0754
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0013	0.03	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0107	1	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0107	1	1
Echinococcus granulosus	protein kinase c epsilon type	0.0019	0.0932	0.0911
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0013	0.03	0.0277
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0107	1	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0019	0.0932	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0048	0.3868	0.3854
Echinococcus granulosus	protein kinase C gamma type	0.0059	0.5089	0.5077
Echinococcus multilocularis	isocitrate dehydrogenase	0.0107	1	1
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0013	0.03	0.0277
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0013	0.03	0.0277
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0107	1	0.5
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0013	0.03	0.0277
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Brugia malayi	Protein kinase c protein 2	0.0057	0.48	0.4788
Schistosoma mansoni	serine/threonine protein kinase	0.0067	0.5841	0.5832
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0067	0.5841	0.5832
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0013	0.03	0.0277
Echinococcus multilocularis	protein kinase c iota type	0.0018	0.0776	0.0754
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0107	1	1
Echinococcus granulosus	RNA directed DNA polymerase	0.0048	0.3868	0.3854
Brugia malayi	Isocitrate dehydrogenase	0.0107	1	1
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Loa Loa (eye worm)	hypothetical protein	0.0055	0.4621	0.4608
Echinococcus multilocularis	RNA directed DNA polymerase	0.0048	0.3868	0.3854
Schistosoma mansoni	serine/threonine protein kinase	0.0067	0.5841	0.5832
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0932	0.0911
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0107	1	1
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0013	0.03	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0107	1	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0107	1	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Loa Loa (eye worm)	hypothetical protein	0.0013	0.03	0.0277
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0107	1	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0107	1	1
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0013	0.03	0.0277
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0013	0.03	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Brugia malayi	Probable isocitrate dehydrogenase	0.0013	0.03	0.0277
Schistosoma mansoni	unc-13 (munc13)	0.0022	0.1209	0.1188
Echinococcus multilocularis	protein kinase c epsilon type	0.0019	0.0932	0.0911
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0107	1	1
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0013	0.03	0.5
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0013	0.03	0.0277
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Echinococcus multilocularis	serine threonine protein kinase	0.0059	0.5089	0.5077
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0107	1	1
Schistosoma mansoni	isocitrate dehydrogenase	0.0013	0.03	0.0277
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0049	0.4047	0.4034
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Echinococcus granulosus	protein kinase c iota type	0.0018	0.0776	0.0754
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0013	0.03	0.0277
Toxoplasma gondii	isocitrate dehydrogenase	0.0107	1	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0048	0.3868	0.3854
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0107	1	1
Brugia malayi	protein kinase C II.	0.0019	0.0932	0.0911
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0023	0.0766
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0013	0.03	0.0277

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 14.1 nM	Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine	ChEMBL.	15163204
Ki (binding)	= 14.1 nM	Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine	ChEMBL.	15163204
Ki (binding)	= 41 nM	Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine	ChEMBL.	15163204
Ki (binding)	= 41 nM	Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine	ChEMBL.	15163204
logP (ADMET)	= 3.9	Partition coefficient (logP)	ChEMBL.	15163204

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: CHEMBL112543

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 185745