TDR Targets

Basic information

Technical information

TDR Targets ID: 78085
Name: [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopent yl] 4-(2-acetamido-6-hydroxybenzoyl)-3,5-dihy droxybenzoate
MW: 534.514 | Formula: C28H26N2O9
H donors: 6 H acceptors: 8 LogP: 3.37 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: CC(=O)Nc1cccc(c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(cc1)O)O
InChi: 1S/C28H26N2O9/c1-14(31)29-19-5-2-6-20(33)24(19)26(36)25-21(34)12-16(13-22(25)35)28(38)39-23-7-3-4-18(23)30-27(37)15-8-10-17(32)11-9-15/h2,5-6,8-13,18,23,32-35H,3-4,7H2,1H3,(H,29,31)(H,30,37)/t18-,23-/m1/s1
InChiKey: FOQPSCIFUCJARS-WZONZLPQSA-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] 4-(2-acetamido-6-hydroxy-benzoyl)-3,5-dihydroxy-benzoate
4-[(2-acetamido-6-hydroxyphenyl)-oxomethyl]-3,5-dihydroxybenzoic acid [(1R,2R)-2-[[(4-hydroxyphenyl)-oxomethyl]amino]cyclopentyl] ester
[(1R,2R)-2-[(4-hydroxyphenyl)carbonylamino]cyclopentyl] 4-(2-acetamido-6-hydroxy-phenyl)carbonyl-3,5-dihydroxy-benzoate
4-(2-acetamido-6-hydroxy-benzoyl)-3,5-dihydroxy-benzoic acid [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] ester
Modified Benzophenone Carboxylic Acid, Balanol Analog 38

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein kinase C, delta	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
Echinococcus granulosus	Protein kinase C brain isozyme	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
Schistosoma japonicum	IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing	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	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_132502	All targets in OG5_132502
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	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_132502	All targets in OG5_132502
Echinococcus multilocularis	telomerase reverse transcriptase subunit	Get druggable targets OG5_129482	All targets in OG5_129482
Onchocerca volvulus		Get druggable targets OG5_132502	All targets in OG5_132502
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_132502	All targets in OG5_132502
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132502	All targets in OG5_132502
Schistosoma japonicum	Protein kinase C gamma type, putative	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 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
Schistosoma japonicum	Calcium-dependent protein kinase C, 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
Schistosoma japonicum	Protein kinase C alpha type, 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
Brugia malayi	Protein kinase c protein 2	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

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
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Onchocerca volvulus		0.005	0.003	0.0005
Entamoeba histolytica	grainin 2	0.005	0.003	0.0001
Schistosoma mansoni	myosin regulatory light chain	0.005	0.003	0.1512
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Schistosoma mansoni	peroxidasin	0.0048	0.0025	0.1255
Schistosoma mansoni	calmodulin-related	0.005	0.003	0.1512
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0108	0.0197	1
Loa Loa (eye worm)	hypothetical protein	0.1336	0.372	0.3717
Echinococcus multilocularis	serine threonine protein kinase	0.0072	0.0094	0.4768
Loa Loa (eye worm)	animal heme peroxidase	0.0048	0.0025	0.002
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Brugia malayi	RasGEF domain containing protein	0.005	0.003	0.0025
Loa Loa (eye worm)	hypothetical protein	0.019	0.0431	0.0427
Giardia lamblia	Programmed cell death protein-like protein	0.005	0.003	1
Schistosoma mansoni	serine/threonine protein kinase	0.0041	0.0004	0.0221
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0108	0.0197	1
Brugia malayi	Peroxidasin	0.0048	0.0025	0.002
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0141	0.7161
Loa Loa (eye worm)	animal heme peroxidase	0.0048	0.0025	0.002
Brugia malayi	Animal haem peroxidase family protein	0.0048	0.0025	0.002
Echinococcus multilocularis	Calcium binding protein	0.005	0.003	0.1523
Entamoeba histolytica	calmodulin, putative	0.005	0.003	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Brugia malayi	Animal haem peroxidase family protein	0.0048	0.0025	0.002
Brugia malayi	Probable myosin regulatory light chain	0.005	0.003	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.005	0.0029	0.0024
Echinococcus granulosus	protein kinase C gamma type	0.0072	0.0094	0.4768
Loa Loa (eye worm)	animal heme peroxidase	0.0048	0.0025	0.002
Onchocerca volvulus	Myosin regulatory light chain 2 homolog	0.005	0.003	0.0005
Trypanosoma brucei	ferric reductase transmembrane protein, putative	0.219	0.6167	1
Echinococcus multilocularis	Myosin regulatory light chain	0.005	0.003	0.1512
Brugia malayi	Animal haem peroxidase family protein	0.0048	0.0025	0.002
Echinococcus multilocularis	programmed cell death protein	0.005	0.003	0.1512
Loa Loa (eye worm)	myosin Light Chain family member	0.005	0.003	0.0025
Echinococcus granulosus	RNA directed DNA polymerase	0.0048	0.0023	0.1161
Trypanosoma cruzi	ferric reductase transmembrane protein, putative	0.219	0.6167	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Echinococcus granulosus	calcyphosin protein	0.005	0.003	0.1523
Onchocerca volvulus	Mitochondrial Rho GTPase homolog	0.005	0.003	0.0005
Echinococcus granulosus	peroxidasin	0.0048	0.0025	0.1255
Entamoeba histolytica	hypothetical protein	0.0625	0.168	1
Echinococcus granulosus	protein kinase c epsilon type	0.0041	0.0004	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0364	0.036
Schistosoma mansoni	myosin light chain	0.005	0.003	0.1512
Schistosoma mansoni	lipoxygenase	0.0108	0.0197	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.003	0.0026
Loa Loa (eye worm)	blistered cuticle protein 3	0.3526	1	1
Brugia malayi	Myosin regulatory light chain 1	0.005	0.003	0.0025
Treponema pallidum	hypothetical protein	0.0625	0.168	0.5
Leishmania major	ferric reductase, putative	0.219	0.6167	0.5
Plasmodium falciparum	centrin-4	0.005	0.003	0.5
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0048	0.0023	0.1161
Brugia malayi	hypothetical protein	0.0048	0.0025	0.002
Echinococcus multilocularis	protein kinase c epsilon type	0.0041	0.0004	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0364	0.036
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0023	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Trichomonas vaginalis	calcium binding protein, putative	0.005	0.003	1
Echinococcus granulosus	Calcium binding protein	0.005	0.003	0.1523
Brugia malayi	Cytochrome P450 family protein	0.0049	0.0028	0.0023
Onchocerca volvulus		0.005	0.003	0.0005
Echinococcus multilocularis	RNA directed DNA polymerase	0.0048	0.0023	0.1161
Brugia malayi	Protein kinase c protein 2	0.0066	0.0076	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0364	0.036
Schistosoma mansoni	peroxidasin	0.0048	0.0025	0.1255
Loa Loa (eye worm)	animal heme peroxidase	0.0048	0.0025	0.002
Brugia malayi	Animal haem peroxidase family protein	0.0048	0.0025	0.002
Loa Loa (eye worm)	hypothetical protein	0.005	0.003	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Echinococcus multilocularis	peroxidasin	0.0048	0.0025	0.1255
Toxoplasma gondii	calmodulin, putative	0.005	0.003	1
Trichomonas vaginalis	caltractin, putative	0.005	0.003	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Plasmodium vivax	myosin A tail domain interacting protein MTIP, putative	0.005	0.003	0.5
Onchocerca volvulus	Dual oxidase homolog	0.3526	1	1
Echinococcus multilocularis	calcyphosin protein	0.005	0.003	0.1523
Echinococcus granulosus	Myosin regulatory light chain	0.005	0.003	0.1512
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Schistosoma mansoni	myosin regulatory light chain	0.005	0.003	0.1512
Echinococcus multilocularis	programmed cell death protein 6	0.005	0.003	0.1523
Loa Loa (eye worm)	hypothetical protein	0.0064	0.007	0.0066
Echinococcus granulosus	Protein kinase C brain isozyme	0.0089	0.0141	0.7161
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0141	0.7161
Loa Loa (eye worm)	hypothetical protein	0.005	0.003	0.0025
Brugia malayi	Animal haem peroxidase family protein	0.0048	0.0025	0.002
Toxoplasma gondii	EF hand domain-containing protein	0.005	0.003	1
Trichomonas vaginalis	caltractin, putative	0.005	0.003	1
Schistosoma mansoni	lipoxygenase	0.0076	0.0103	0.5252
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0411	0.0407
Loa Loa (eye worm)	cytochrome P450 family protein	0.0049	0.0028	0.0023
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0089	0.0141	0.7161
Loa Loa (eye worm)	myosin regulatory light chain 1	0.005	0.003	0.0025
Echinococcus granulosus	programmed cell death protein 6	0.005	0.003	0.1523
Onchocerca volvulus		0.0167	0.0364	0.034
Brugia malayi	Neuronal calcium sensor family protein 1	0.005	0.003	0.0026
Echinococcus granulosus	programmed cell death protein	0.005	0.003	0.1512
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002
Echinococcus multilocularis	programmed cell death protein	0.005	0.003	0.1512
Toxoplasma gondii	calcium binding protein precursor, putative	0.005	0.003	1
Trypanosoma cruzi	ferric reductase transmembrane protein, putative	0.219	0.6167	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0025	0.002

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.42 uM	Inhibition of Human Protein kinase C delta	ChEMBL.	No reference
IC50 (binding)	= 0.42 uM	Inhibition of Human Protein kinase C delta	ChEMBL.	No reference
IC50 (binding)	= 4.8 uM	Inhibition of Human Protein kinase C beta 2	ChEMBL.	No reference
IC50 (binding)	= 4.8 uM	Inhibition of Human Protein kinase C beta 2	ChEMBL.	No reference
IC50 (functional)	> 10 uM	Inhibition of phorbol 12-myristate-13-acetate induced release of superoxide in human neutrophils	ChEMBL.	No reference
IC50 (functional)	> 10 uM	Inhibition of phorbol 12-myristate-13-acetate induced release of superoxide in human neutrophils	ChEMBL.	No reference
IC50 (binding)	= 29 uM	Inhibition of Human Protein Kinase A (PKA)	ChEMBL.	No reference
IC50 (binding)	= 32 uM	Inhibition of Human Protein kinase C epsilon	ChEMBL.	No reference
IC50 (binding)	= 32 uM	Inhibition of Human Protein kinase C epsilon	ChEMBL.	No reference
IC50 (binding)	> 50 uM	Inhibition of Human Protein kinase C alpha	ChEMBL.	No reference
IC50 (binding)	> 50 uM	Inhibition of Human Protein kinase C alpha	ChEMBL.	No reference
pKa	~ 13	pKa value of the compound was determined.	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: CHEMBL299987
PubChem: 5327997

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 78085