TDR Targets

Basic information

Technical information

TDR Targets ID: 109401
Name: [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopent yl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbo nylbenzoyl)benzoate
MW: 535.499 | Formula: C28H25NO10
H donors: 5 H acceptors: 8 LogP: 4.05 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)c1cccc(c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(cc1)O)O
InChi: 1S/C28H25NO10/c1-38-28(37)17-4-2-6-19(31)23(17)25(34)24-20(32)12-15(13-21(24)33)27(36)39-22-7-3-5-18(22)29-26(35)14-8-10-16(30)11-9-14/h2,4,6,8-13,18,22,30-33H,3,5,7H2,1H3,(H,29,35)/t18-,22-/m1/s1
InChiKey: JOOTZGPUMCZHLH-XMSQKQJNSA-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

[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonyl-benzoyl)benzoate
3,5-dihydroxy-4-[(2-hydroxy-6-methoxycarbonylphenyl)-oxomethyl]benzoic acid [(1R,2R)-2-[[(4-hydroxyphenyl)-oxomethyl]amino]cyclopentyl] ester
[(1R,2R)-2-[(4-hydroxyphenyl)carbonylamino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonyl-phenyl)carbonyl-benzoate
4-(2-carbomethoxy-6-hydroxy-benzoyl)-3,5-dihydroxy-benzoic acid [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein kinase C, alpha	Starlite/ChEMBL	No references
Homo sapiens	protein kinase C, eta	Starlite/ChEMBL	No references
Homo sapiens	protein kinase C, beta	Starlite/ChEMBL	No references
Homo sapiens	protein kinase C, delta	Starlite/ChEMBL	No references
Homo sapiens	protein kinase C, epsilon	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	Protein kinase C brain isozyme	Get druggable targets OG5_129482	All targets in OG5_129482
Entamoeba histolytica	PH domain containing protein kinase, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Echinococcus multilocularis	Protein kinase C, brain isozyme	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
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	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	Calcium-dependent protein kinase C, putative	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
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 granulosus	protein kinase c epsilon type	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 multilocularis	telomerase reverse transcriptase subunit	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Schistosoma japonicum	IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing	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	RNA directed DNA polymerase	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
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
Brugia malayi	Protein kinase c protein 2	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 japonicum	ko:K06068 novel protein kinase C, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma mansoni	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 multilocularis	protein kinase c epsilon type	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
Schistosoma japonicum	Protein kinase C alpha type, putative	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

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	0.0054	0	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0194	0.6616	0.6616
Trichomonas vaginalis	AGC family protein kinase	0.0054	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	0.5329	0.5329
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0054	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0054	0	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0221	0.7897	0.7897
Echinococcus granulosus	serine:threonine protein kinase N2	0.0168	0.5384	0.5384
Echinococcus multilocularis	protein kinase c epsilon type	0.0265	1	1
Echinococcus granulosus	protein kinase C gamma type	0.0156	0.48	0.48
Schistosoma mansoni	serine/threonine protein kinase	0.0194	0.6616	0.6616
Schistosoma mansoni	atypical protein kinase C	0.0093	0.1816	0.1816
Echinococcus multilocularis	RNA directed DNA polymerase	0.0095	0.1944	0.1944
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0095	0.1944	0.1944
Schistosoma mansoni	serine/threonine protein kinase	0.0265	1	1
Echinococcus granulosus	protein kinase c epsilon type	0.0265	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.5329	0.5329
Trichomonas vaginalis	AGC family protein kinase	0.0054	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0054	0	0.5
Echinococcus granulosus	RNA directed DNA polymerase	0.0095	0.1944	0.1944
Schistosoma mansoni	serine/threonine protein kinase	0.0194	0.6616	0.6616
Trichomonas vaginalis	AGC family protein kinase	0.0054	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0134	0.376	0.376
Brugia malayi	Protein kinase c protein 2	0.0141	0.4103	0.4103
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1944	0.1944
Loa Loa (eye worm)	hypothetical protein	0.0167	0.5329	0.5329
Echinococcus granulosus	Protein kinase C brain isozyme	0.0194	0.6616	0.6616
Toxoplasma gondii	AGC kinase	0.0054	0	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0156	0.48	0.48
Onchocerca volvulus		0.0167	0.5329	0.5
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0102	0.2287	0.2287
Trichomonas vaginalis	AGC family protein kinase	0.0054	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0054	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0221	0.7897	0.7897
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0265	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0054	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0054	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0054	0	0.5
Echinococcus multilocularis	protein kinase c iota type	0.0093	0.1816	0.1816
Loa Loa (eye worm)	hypothetical protein	0.0205	0.7145	0.7145
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0168	0.5384	1
Echinococcus granulosus	protein kinase c iota type	0.0093	0.1816	0.1816

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.004 uM	Inhibition of Protein kinase C eta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.004 uM	Inhibition of Protein kinase C eta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.005 uM	Inhibition of Protein kinase C delta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.005 uM	Inhibition of Protein kinase C delta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.03 uM	Inhibition of Protein kinase C delta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.03 uM	Inhibition of Protein kinase C eta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.03 uM	Inhibition of Protein kinase C delta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.03 uM	Inhibition of Protein kinase C eta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.04 uM	Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.04 uM	Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.21 uM	Inhibition of Protein kinase C alpha expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.21 uM	Inhibition of Protein kinase C alpha expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.25 uM	Inhibition of Protein kinase C delta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.25 uM	Inhibition of Protein kinase C delta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.26 uM	Inhibition of protein kinase C epsilon expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.26 uM	Inhibition of protein kinase C epsilon expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.3 uM	Inhibition of protein kinase C epsilon expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.3 uM	Inhibition of protein kinase C epsilon expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.32 uM	Inhibition of Protein kinase C alpha expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.32 uM	Inhibition of Protein kinase C alpha expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.33 uM	Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.33 uM	Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.4 uM	Inhibition of Protein kinase C eta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 0.4 uM	Inhibition of Protein kinase C eta expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (functional)	> 0.8 uM	Compound was tested for inhibition of phorbol-induced superoxide generation in human neutrophils using neutrophil assay; value ranges from 0.8-2.1	ChEMBL.	No reference
IC50 (functional)	> 0.8 uM	Compound was tested for inhibition of phorbol-induced superoxide generation in human neutrophils using neutrophil assay; value ranges from 0.8-2.1	ChEMBL.	No reference
IC50 (functional)	> 1.5 uM	Compound was tested for inhibition of phorbol-induced superoxide generation in human neutrophils using neutrophil assay	ChEMBL.	No reference
IC50 (functional)	> 1.5 uM	Compound was tested for inhibition of phorbol-induced superoxide generation in human neutrophils using neutrophil assay	ChEMBL.	No reference
IC50 (functional)	> 1.72 uM	Compound was tested for inhibition of phorbol-induced superoxide generation in human neutrophils after 1 hr preincubation at 4 degree C using neutrophil assay; value ranges from 1.72-3.92	ChEMBL.	No reference
IC50 (functional)	> 1.72 uM	Compound was tested for inhibition of phorbol-induced superoxide generation in human neutrophils after 1 hr preincubation at 4 degree C using neutrophil assay; value ranges from 1.72-3.92	ChEMBL.	No reference
IC50 (binding)	= 1.8 uM	Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 1.8 uM	Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 4.2 uM	Inhibition of Protein kinase C alpha expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 4.2 uM	Inhibition of Protein kinase C alpha expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (functional)	> 10 uM	Compound was tested for inhibition of phorbol-induced superoxide generation in human neutrophils using neutrophil assay	ChEMBL.	No reference
IC50 (functional)	> 10 uM	Compound was tested for inhibition of phorbol-induced superoxide generation in human neutrophils using neutrophil assay	ChEMBL.	No reference
IC50 (binding)	= 20 uM	Inhibition of protein kinase C epsilon expressed in Sf-9 cells	ChEMBL.	No reference
IC50 (binding)	= 20 uM	Inhibition of protein kinase C epsilon expressed in Sf-9 cells	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL66923
PubChem: 10030073

Bibliographic References

No literature references available for this target.

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Detailed information for compound 109401