Detailed information for compound 79246

Basic information

Technical information
  • TDR Targets ID: 79246
  • Name: [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopent yl] 3,5-dihydroxy-4-[2-hydroxy-6-(trifluorome thylsulfonylamino)benzoyl]benzoate
  • MW: 624.539 | Formula: C27H23F3N2O10S
  • H donors: 6 H acceptors: 9 LogP: 4.37 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: Oc1ccc(cc1)C(=O)N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1NS(=O)(=O)C(F)(F)F
  • InChi: 1S/C27H23F3N2O10S/c28-27(29,30)43(40,41)32-17-4-1-5-18(34)22(17)24(37)23-19(35)11-14(12-20(23)36)26(39)42-21-6-2-3-16(21)31-25(38)13-7-9-15(33)10-8-13/h1,4-5,7-12,16,21,32-36H,2-3,6H2,(H,31,38)/t16-,21-/m1/s1
  • InChiKey: DCDVPUXSYIJFEH-IIBYNOLFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,5-dihydroxy-4-[[2-hydroxy-6-(trifluoromethylsulfonylamino)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-(trifluoromethylsulfonylamino)phenyl]carbonyl-benzoate
  • 3,5-dihydroxy-4-[2-hydroxy-6-(triflylamino)benzoyl]benzoic acid [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] ester
  • Modified Benzophenone Carboxylic Acid, Balanol Analog 35

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, beta Starlite/ChEMBL No references
Homo sapiens protein kinase C, alpha Starlite/ChEMBL No 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Echinococcus multilocularis protein kinase c epsilon type Get druggable targets OG5_129314 All targets in OG5_129314
Schistosoma japonicum IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing 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
Schistosoma mansoni serine/threonine protein kinase 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 granulosus protein kinase c epsilon type 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
Brugia malayi protein kinase C II. 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
Schistosoma japonicum ko:K06068 novel protein kinase C, putative Get druggable targets OG5_129314 All targets in OG5_129314
Echinococcus multilocularis telomerase reverse transcriptase subunit 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 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) 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_132502 All targets in OG5_132502
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) 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) AGC/PKC/ETA protein kinase Get druggable targets OG5_129314 All targets in OG5_129314
Brugia malayi Protein kinase c protein 2 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_129482 All targets in OG5_129482
Echinococcus multilocularis 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
Schistosoma japonicum Protein kinase C epsilon type, putative Get druggable targets OG5_129314 All targets in OG5_129314
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
Onchocerca volvulus 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 multilocularis serine:threonine protein kinase N2 Get druggable targets OG5_129314 All targets in OG5_129314
Echinococcus granulosus 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
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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.005 0.0092 0.0118
Toxoplasma gondii AGC kinase 0.005 0.0092 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.7274 0.7249
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
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 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
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
Echinococcus multilocularis protein kinase c iota type 0.0075 0.1679 0.2153
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0163 0.707 0.7043
Echinococcus granulosus RNA directed DNA polymerase 0.0095 0.2893 0.3709
Loa Loa (eye worm) hypothetical protein 0.0167 0.7274 0.7249
Echinococcus multilocularis protein kinase c epsilon type 0.0163 0.707 0.9064
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0175 0.78 1
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
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.005 0.0092 0.0118
Echinococcus granulosus protein kinase c epsilon type 0.0163 0.707 0.9064
Onchocerca volvulus 0.0167 0.7274 0.5
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
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
Trichomonas vaginalis AGC family protein kinase 0.005 0.0092 0.5
Echinococcus multilocularis serine threonine protein kinase 0.0144 0.5897 0.756
Brugia malayi protein kinase C II. 0.0163 0.707 1
Leishmania major protein kinase A catalytic subunit isoform 1 0.005 0.0092 0.5
Loa Loa (eye worm) hypothetical protein 0.0198 0.9177 0.917
Trypanosoma brucei protein kinase A catalytic subunit, putative 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
Loa Loa (eye worm) hypothetical protein 0.0126 0.4796 0.4747
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.005 0.0092 0.5
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.005 0.0092 0.0118
Leishmania major protein kinase A catalytic subunit isoform 2 0.005 0.0092 0.5
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
Schistosoma mansoni serine/threonine protein kinase 0.0163 0.707 0.9053
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
Loa Loa (eye worm) hypothetical protein 0.0095 0.2893 0.2827
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0101 0.3264 0.3201
Entamoeba histolytica PH domain containing protein kinase, putative 0.0085 0.2255 1
Giardia lamblia Kinase, AGC PKA 0.005 0.0092 0.5
Schistosoma mansoni atypical protein kinase C 0.0075 0.1679 0.2059
Toxoplasma gondii AGC kinase 0.005 0.0092 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.05 uM Inhibition of Human Protein kinase C beta 2 ChEMBL. No reference
IC50 (binding) < 0.05 uM Inhibition of Human Protein kinase C delta ChEMBL. No reference
IC50 (binding) = 0.05 uM Inhibition of Human Protein kinase C beta 2 ChEMBL. No reference
IC50 (binding) < 0.05 uM Inhibition of Human Protein kinase C delta ChEMBL. No reference
IC50 (binding) = 0.1 uM Inhibition of Human Protein kinase C alpha ChEMBL. No reference
IC50 (binding) = 0.1 uM Inhibition of Human Protein kinase C alpha ChEMBL. No reference
IC50 (binding) = 0.31 uM Inhibition of Human Protein kinase C epsilon ChEMBL. No reference
IC50 (binding) = 0.31 uM Inhibition of Human Protein kinase C epsilon ChEMBL. No reference
IC50 (binding) = 4.6 uM Inhibition of Human Protein Kinase A (PKA) 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
pKa ~ 4.5 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

Bibliographic References

No literature references available for this target.

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