TDR Targets

Basic information

Technical information

TDR Targets ID: 77958
Name: [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopent yl] 3,5-dihydroxy-4-[2-hydroxy-6-(1-methyltet razol-5-yl)benzoyl]benzoate
MW: 559.527 | Formula: C28H25N5O8
H donors: 5 H acceptors: 10 LogP: 3.5 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Oc1ccc(cc1)C(=O)N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1c1nnnn1C
InChi: 1S/C28H25N5O8/c1-33-26(30-31-32-33)17-4-2-6-19(35)23(17)25(38)24-20(36)12-15(13-21(24)37)28(40)41-22-7-3-5-18(22)29-27(39)14-8-10-16(34)11-9-14/h2,4,6,8-13,18,22,34-37H,3,5,7H2,1H3,(H,29,39)/t18-,22-/m1/s1
InChiKey: VQNBVFSWJQHISD-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

3,5-dihydroxy-4-[[2-hydroxy-6-(1-methyl-5-tetrazolyl)phenyl]-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-(1-methyl-1,2,3,4-tetrazol-5-yl)phenyl]carbonyl-benzoate
3,5-dihydroxy-4-[2-hydroxy-6-(1-methyltetrazol-5-yl)benzoyl]benzoic acid [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] ester
Modified Benzophenone Carboxylic Acid, Balanol Analog 41

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Schistosoma japonicum	Protein kinase C alpha type, putative	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
Echinococcus granulosus	protein kinase C gamma type	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
Brugia malayi	protein kinase C II.	Get druggable targets OG5_129314	All targets in OG5_129314
Echinococcus multilocularis	RNA directed DNA polymerase	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
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	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
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
Loa Loa (eye worm)	hypothetical protein	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	IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing	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	serine:threonine protein kinase N2	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
Brugia malayi	Protein kinase c protein 2	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
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 epsilon type	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma japonicum	Calcium-dependent protein kinase C, putative	Get druggable targets OG5_129482	All targets in OG5_129482
Schistosoma japonicum	ko:K06068 novel protein kinase C, putative	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 multilocularis	Protein kinase C, brain isozyme	Get druggable targets OG5_129482	All targets in OG5_129482
Echinococcus granulosus	protein kinase c epsilon type	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
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
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Onchocerca volvulus		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
Brugia malayi	Protein kinase c protein 2	0.0132	0.5167	0.7273
Leishmania major	protein kinase A catalytic subunit	0.005	0.0092	0.5
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.005	0.0092	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0167	0.7274	0.7249
Toxoplasma gondii	AGC kinase	0.005	0.0092	0.5
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.005	0.0092	0.0118
Echinococcus granulosus	protein kinase C gamma type	0.0144	0.5897	0.756
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0175	0.78	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0163	0.707	0.9064
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.005	0.0092	0.0118
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.005	0.0092	0.0118
Toxoplasma gondii	protein kinase, cAMP-dependent, catalytic chain	0.005	0.0092	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0175	0.78	1
Echinococcus granulosus	protein kinase c epsilon type	0.0163	0.707	0.9064
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.005	0.0092	0.0118
Onchocerca volvulus		0.0167	0.7274	0.5
Echinococcus granulosus	serine:threonine protein kinase N2	0.0085	0.2255	0.2891
Plasmodium falciparum	cAMP-dependent protein kinase catalytic subunit	0.005	0.0092	0.5
Echinococcus multilocularis	RNA directed DNA polymerase	0.0095	0.2893	0.3709
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0163	0.707	0.7043
Echinococcus multilocularis	protein kinase c iota type	0.0075	0.1679	0.2153
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 2	0.005	0.0092	0.5
Echinococcus granulosus	protein kinase c iota type	0.0075	0.1679	0.2153
Loa Loa (eye worm)	hypothetical protein	0.0167	0.7274	0.7249
Echinococcus granulosus	RNA directed DNA polymerase	0.0095	0.2893	0.3709
Loa Loa (eye worm)	hypothetical protein	0.0198	0.9177	0.917
Leishmania major	protein kinase A catalytic subunit isoform 1	0.005	0.0092	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	0.7274	0.7249
Schistosoma mansoni	serine/threonine protein kinase	0.0175	0.78	1
Trypanosoma brucei	protein kinase A catalytic subunit, putative	0.005	0.0092	0.5
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 2	0.005	0.0092	0.5
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4796	0.4747
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 1	0.005	0.0092	0.5
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.005	0.0092	0.5
Plasmodium vivax	cAMP-dependent protein kinase catalytic subunit, putative	0.005	0.0092	0.5
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0095	0.2893	0.3709
Echinococcus multilocularis	serine threonine protein kinase	0.0144	0.5897	0.756
Trichomonas vaginalis	AGC family protein kinase	0.005	0.0092	0.5
Brugia malayi	protein kinase C II.	0.0163	0.707	1
Giardia lamblia	Kinase, AGC PKA	0.005	0.0092	0.5
Toxoplasma gondii	AGC kinase	0.005	0.0092	0.5
Schistosoma mansoni	atypical protein kinase C	0.0075	0.1679	0.2059
Leishmania major	protein kinase A catalytic subunit isoform 2	0.005	0.0092	0.5
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.005	0.0092	0.0118
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.005	0.0092	0.5
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.005	0.0092	0.0118
Schistosoma mansoni	serine/threonine protein kinase	0.0163	0.707	0.9053
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 1	0.005	0.0092	0.5
Echinococcus granulosus	Protein kinase C brain isozyme	0.0175	0.78	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0128	0.4888	0.6267
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0101	0.3264	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0095	0.2893	0.2827
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0085	0.2255	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.13 uM	Inhibition of Human Protein kinase C delta	ChEMBL.	No reference
IC50 (binding)	= 0.13 uM	Inhibition of Human Protein kinase C delta	ChEMBL.	No reference
IC50 (binding)	= 3.5 uM	Inhibition of Human Protein kinase C beta 2	ChEMBL.	No reference
IC50 (binding)	= 3.5 uM	Inhibition of Human Protein kinase C beta 2	ChEMBL.	No reference
IC50 (binding)	= 4.7 uM	Inhibition of Human Protein kinase C epsilon	ChEMBL.	No reference
IC50 (binding)	= 4.7 uM	Inhibition of Human Protein kinase C epsilon	ChEMBL.	No reference
IC50 (functional)	= 10.4 uM	Inhibition of phorbol 12-myristate-13-acetate induced release of superoxide in human neutrophils	ChEMBL.	No reference
IC50 (functional)	= 10.4 uM	Inhibition of phorbol 12-myristate-13-acetate induced release of superoxide in human neutrophils	ChEMBL.	No reference
IC50 (binding)	= 11 uM	Inhibition of Human Protein kinase C alpha	ChEMBL.	No reference
IC50 (binding)	= 11 uM	Inhibition of Human Protein kinase C alpha	ChEMBL.	No reference
IC50 (binding)	> 50 uM	Inhibition of Human Protein Kinase A (PKA)	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: CHEMBL53025
PubChem: 5328000

Bibliographic References

No literature references available for this target.

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Detailed information for compound 77958