TDR Targets

Basic information

Technical information

TDR Targets ID: 258153
Name: 2-[4-[2-(benzenesulfonamido)-2-(4-hydroxyphen yl)ethoxy]carbonyl-2,6-dihydroxybenzoyl]-3-hy droxybenzoic acid
MW: 593.558 | Formula: C29H23NO11S
H donors: 6 H acceptors: 10 LogP: 3.96 Rotable bonds: 11
Rule of 5 violations (Lipinski): 3
SMILES: Oc1ccc(cc1)C(NS(=O)(=O)c1ccccc1)COC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1C(=O)O
InChi: 1S/C29H23NO11S/c31-18-11-9-16(10-12-18)21(30-42(39,40)19-5-2-1-3-6-19)15-41-29(38)17-13-23(33)26(24(34)14-17)27(35)25-20(28(36)37)7-4-8-22(25)32/h1-14,21,30-34H,15H2,(H,36,37)
InChiKey: VMKYWYSMWRGVAG-UHFFFAOYSA-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

2-[4-[2-(benzenesulfonamido)-2-(4-hydroxyphenyl)ethoxy]carbonyl-2,6-dihydroxy-benzoyl]-3-hydroxy-benzoic acid
2-[[4-[[2-(benzenesulfonamido)-2-(4-hydroxyphenyl)ethoxy]-oxomethyl]-2,6-dihydroxyphenyl]-oxomethyl]-3-hydroxybenzoic acid
2-[2,6-dihydroxy-4-[2-(4-hydroxyphenyl)-2-(phenylsulfonylamino)ethoxy]carbonyl-phenyl]carbonyl-3-hydroxy-benzoic acid
2-[2,6-dihydroxy-4-[2-(4-hydroxyphenyl)-2-(phenylsulfonylamino)ethoxy]carbonylbenzoyl]-3-hydroxybenzoic acid
2-[2,6-dihydroxy-4-[2-(4-hydroxyphenyl)-2-(phenylsulfonylamino)ethoxy]carbonyl-benzoyl]-3-hydroxy-benzoic acid
2-[[2,6-dihydroxy-4-[[2-(4-hydroxyphenyl)-2-(phenylsulfonylamino)ethoxy]-oxomethyl]phenyl]-oxomethyl]-3-hydroxybenzoic acid
Acyclic Balanol Analog 13b

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein kinase C, delta	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, gamma	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, beta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Echinococcus granulosus	protein kinase C gamma type	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
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	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	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_132502	All targets in OG5_132502
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_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
Echinococcus granulosus	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
Schistosoma mansoni	serine/threonine protein kinase	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
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
Candida albicans	protein kinase C similar to S. cerevisiae PKC1 (YBL105C)	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)	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
Onchocerca volvulus		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

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
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.1104	1	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0301	0.25	0.2495
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.1104	1	1
Echinococcus multilocularis	protein kinase c epsilon type	0.006	0.0256	0.025
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0156	0.1145	0.1139
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0411	0.3526	0.3522
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0301	0.25	0.2495
Echinococcus granulosus	protein kinase c epsilon type	0.006	0.0256	0.025
Schistosoma mansoni	tyrosine kinase	0.016	0.1186	0.118
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1249	0.1243
Brugia malayi	Protein kinase domain containing protein	0.0096	0.059	0.0584
Onchocerca volvulus		0.0167	0.1249	0.5
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0099	0.0618	0.0611
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0096	0.059	0.0584
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0804	0.0798
Echinococcus multilocularis	serine threonine protein kinase	0.0132	0.0924	0.0918
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Schistosoma mansoni	tyrosine kinase	0.0096	0.059	0.0584
Echinococcus granulosus	epidermal growth factor receptor	0.0301	0.25	0.2495
Leishmania major		0.1104	1	0.5
Entamoeba histolytica	protein kinase, putative	0.0034	0.0007	0.5
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.1104	1	1
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.1104	1	1
Schistosoma mansoni	tyrosine kinase	0.0162	0.1202	0.1196
Echinococcus multilocularis		0.0093	0.0562	0.0556
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.1104	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.006	0.0256	0.025
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Entamoeba histolytica	protein kinase, putative	0.0034	0.0007	0.5
Echinococcus granulosus	protein kinase c iota type	0.0057	0.0228	0.0222
Schistosoma mansoni	tyrosine kinase	0.0096	0.059	0.0584
Brugia malayi	Protein kinase c protein 2	0.0123	0.0839	0.0833
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0162	0.1202	0.1196
Schistosoma mansoni	atypical protein kinase C	0.0057	0.0228	0.0222
Echinococcus granulosus	protein kinase C gamma type	0.0132	0.0924	0.0918
Entamoeba histolytica	protein kinase, putative	0.0034	0.0007	0.5
Loa Loa (eye worm)	hypothetical protein	0.02	0.1562	0.1557
Echinococcus granulosus	insulin receptor	0.0096	0.059	0.0584
Schistosoma mansoni	tyrosine kinase	0.016	0.1186	0.118
Brugia malayi	Furin-like cysteine rich region family protein	0.0301	0.25	0.2495
Schistosoma mansoni	tyrosine kinase	0.016	0.1186	0.118
Schistosoma mansoni	tyrosine kinase	0.0162	0.1202	0.1196
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1249	0.1243
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0583	0.0576
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.1104	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Loa Loa (eye worm)	hypothetical protein	0.019	0.1471	0.1465
Echinococcus granulosus	Protein kinase C brain isozyme	0.0156	0.1145	0.1139
Brugia malayi	protein kinase C II.	0.006	0.0256	0.025
Entamoeba histolytica	protein kinase, putative	0.0034	0.0007	0.5
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0096	0.059	0.0584
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0095	0.0583	0.0576
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.1104	1	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0096	0.059	0.0584
Echinococcus multilocularis	insulin receptor	0.0096	0.059	0.0584
Schistosoma mansoni	tyrosine kinase	0.0301	0.25	0.2495
Schistosoma mansoni	serine/threonine protein kinase	0.0156	0.1145	0.1139
Trichomonas vaginalis	AGC family protein kinase	0.0034	0.0007	1
Echinococcus granulosus	epidermal growth factor receptor	0.0162	0.1202	0.1196
Toxoplasma gondii	fructose-bisphospatase II	0.1104	1	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0095	0.0583	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1249	0.1243
Schistosoma mansoni	serine/threonine protein kinase	0.0156	0.1145	0.1139
Schistosoma mansoni	serine/threonine protein kinase	0.006	0.0256	0.025
Echinococcus multilocularis	protein kinase c iota type	0.0057	0.0228	0.0222
Echinococcus granulosus	RNA directed DNA polymerase	0.0095	0.0583	0.0576
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.0411	0.3526	0.3522
Toxoplasma gondii	fructose-bisphospatase I	0.0411	0.3526	0.3522
Echinococcus multilocularis	epidermal growth factor receptor	0.0162	0.1202	0.1196

Activities

Activity type	Activity value	Assay description	Source	Reference
3.3 (binding)	= 3.3 uM	Inhibition of recombinant human Protein kinase C nu	ChEMBL.	8978850
3.3 (binding)	= 3.3 uM	Inhibition of recombinant human Protein kinase C nu	ChEMBL.	8978850
IC50 (binding)	= 1.9 uM	Evaluated against recombinant human Protein kinase C delta	ChEMBL.	8978850
IC50 (binding)	= 1.9 uM	Evaluated against recombinant human Protein kinase C delta	ChEMBL.	8978850
IC50 (binding)	= 2.8 uM	Evaluated against recombinant human Protein kinase C beta 2	ChEMBL.	8978850
IC50 (binding)	= 2.8 uM	Evaluated against recombinant human Protein kinase C beta 2	ChEMBL.	8978850
IC50 (binding)	= 4.8 uM	Evaluated against recombinant human Protein kinase C gamma	ChEMBL.	8978850
IC50 (binding)	= 4.8 uM	Evaluated against recombinant human Protein kinase C gamma	ChEMBL.	8978850
IC50 (binding)	= 11 uM	Evaluated against recombinant human Protein kinase C beta 1	ChEMBL.	8978850
IC50 (binding)	= 11 uM	Evaluated against recombinant human Protein kinase C beta 1	ChEMBL.	8978850
IC50 (binding)	> 50 uM	Evaluated against recombinant human Protein kinase C alpha	ChEMBL.	8978850
IC50 (binding)	> 50 uM	Evaluated against recombinant human Protein kinase C epsilon	ChEMBL.	8978850
IC50 (binding)	> 50 uM	Evaluated against recombinant human Protein Kinase A (PKA)	ChEMBL.	8978850
IC50 (binding)	> 50 uM	Evaluated against recombinant human Protein kinase C alpha	ChEMBL.	8978850
IC50 (binding)	> 50 uM	Evaluated against recombinant human Protein kinase C epsilon	ChEMBL.	8978850

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: CHEMBL150422
PubChem: 5327955

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 258153