Detailed information for compound 368601

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.478 | Formula: C20H24N2O9S
  • H donors: 4 H acceptors: 7 LogP: -1.1 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(C(=O)OC)(Cc1ccc(cc1)C(=O)O)Cc1ccc(cc1)NS(=O)(=O)O.N
  • InChi: 1S/C20H21NO9S.H3N/c1-29-18(24)20(19(25)30-2,11-13-3-7-15(8-4-13)17(22)23)12-14-5-9-16(10-6-14)21-31(26,27)28;/h3-10,21H,11-12H2,1-2H3,(H,22,23)(H,26,27,28);1H3
  • InChiKey: YAGNRVRDBHFZBH-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, receptor type, B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans phosphotyrosine-specific protein phosphatase Get druggable targets OG5_132503 All targets in OG5_132503
Brugia malayi Protein-tyrosine phosphatase Get druggable targets OG5_132503 All targets in OG5_132503
Schistosoma japonicum ko:K05694 protein tyrosine phosphatase, receptor type, B, putative Get druggable targets OG5_132503 All targets in OG5_132503
Onchocerca volvulus Get druggable targets OG5_132503 All targets in OG5_132503
Candida albicans phosphotyrosine-specific protein phosphatase Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503

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
Loa Loa (eye worm) hypothetical protein 0.0554 1 1
Brugia malayi Protein-tyrosine phosphatase 0.0103 0.1506 0.1506
Mycobacterium leprae PROBABLE HYDROLASE 0.0028 0.0095 0.5
Loa Loa (eye worm) hypothetical protein 0.0162 0.2614 0.2614
Brugia malayi hypoxia-induced factor 1 0.0149 0.2378 0.2378
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0084 0.1155 1
Loa Loa (eye worm) matrixin family protein 0.0052 0.0534 0.0534
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0235 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.1397 0.1397
Loa Loa (eye worm) hypothetical protein 0.009 0.1262 0.1262
Loa Loa (eye worm) hypothetical protein 0.009 0.1262 0.1262
Loa Loa (eye worm) hypothetical protein 0.0028 0.0095 0.0095
Loa Loa (eye worm) hypothetical protein 0.003 0.0137 0.0137
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0079 0.1043 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.1382 0.1382
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.004 0.0322 0.3089
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0079 0.1043 0.1043
Brugia malayi angiogenesis inhibito 0.003 0.012 0.012
Brugia malayi Hemopexin family protein 0.0033 0.0183 0.0183
Brugia malayi hypothetical protein 0.0162 0.2614 0.2614
Echinococcus granulosus a disintegrin and metalloproteinase with 0.004 0.0322 0.2227
Onchocerca volvulus 0.0079 0.1043 0.7607
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.004 0.0322 0.2227
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0028 0.0095 0.5
Onchocerca volvulus 0.0036 0.0235 0.1716
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0554 1 1
Leishmania major diacylglycerol acyltransferase, putative 0.0079 0.1043 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0079 0.1043 0.5
Loa Loa (eye worm) matrixin family protein 0.0056 0.0621 0.0621
Onchocerca volvulus 0.0033 0.0183 0.1335
Echinococcus granulosus single minded 2 0.0036 0.0235 0.1415
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0235 0.1415
Loa Loa (eye worm) hypothetical protein 0.0554 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0052 0.0534 0.3892
Onchocerca volvulus Matrilysin homolog 0.0052 0.0534 0.3892
Onchocerca volvulus Papilin homolog 0.003 0.0137 0.0996
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0079 0.1043 0.5
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0235 0.0235
Brugia malayi diacylglycerol acyltransferase family protein 0.0079 0.1043 0.1043
Loa Loa (eye worm) hypothetical protein 0.0028 0.0084 0.0084
Schistosoma mansoni hypothetical protein 0.0033 0.0183 0.1755
Brugia malayi ADAM-TS Spacer 1 family protein 0.0097 0.1382 0.1382
Brugia malayi Matrixin family protein 0.0056 0.0621 0.0621
Toxoplasma gondii dgat2l1-prov protein 0.0079 0.1043 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1262 0.1262
Brugia malayi hypothetical protein 0.0028 0.0084 0.0084
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0084 0.1155 1
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0028 0.0084 0.0802
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0472 0.4522
Loa Loa (eye worm) hypoxia-induced factor 1 0.0149 0.2378 0.2378
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0079 0.1043 1
Brugia malayi PAS domain containing protein 0.0048 0.0472 0.0472
Brugia malayi ADAMTS-like protease 0.003 0.012 0.012
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0028 0.0095 0.0095
Schistosoma mansoni single-minded 0.0048 0.0472 0.4522
Onchocerca volvulus 0.0096 0.1371 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 uM Inhibition of HPTPbeta ChEMBL. 16759857
IC50 (binding) = 0.14 uM Inhibition of HPTPbeta ChEMBL. 16759857

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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