Detailed information for compound 52936

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.439 | Formula: C22H18O7S
  • H donors: 2 H acceptors: 3 LogP: 3.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)cc(cc1c1cccs1)/C=C/C(=O)c1ccc2c(c1)OC(O2)(O)O
  • InChi: 1S/C22H18O7S/c1-26-19-11-13(10-15(21(19)27-2)20-4-3-9-30-20)5-7-16(23)14-6-8-17-18(12-14)29-22(24,25)28-17/h3-12,24-25H,1-2H3/b7-5+
  • InChiKey: FXAIBAOPZFCJOK-FNORWQNLSA-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 tumor necrosis factor receptor superfamily, member 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.1897 0.5
Schistosoma mansoni tumor necrosis factor receptor related 0.0053 1 1
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0053 1 1
Schistosoma mansoni inositol monophosphatase 0.0037 0.1897 0.1032
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.1897 0.5
Brugia malayi Inositol-1 0.0037 0.1897 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1897 0.5
Loa Loa (eye worm) inositol-1 0.0037 0.1897 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1897 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.1897 0.1032
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.1897 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.1897 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.1897 0.1032
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1897 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.1897 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.1897 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.1897 0.5
Schistosoma mansoni inositol monophosphatase 0.0037 0.1897 0.1032
Onchocerca volvulus Netrin receptor homolog 0.0035 0.0965 0.5
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0 0.5
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0053 1 1
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0053 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1897 0.5

Activities

Activity type Activity value Assay description Source Reference
clogP = 3.78 Calculated partition coefficient (clogP) ChEMBL. 15006393
IC50 (functional) = 1 uM Inhibition of TNF-alpha-induced VCAM-1 expression ChEMBL. 15006393
IC50 (functional) = 1 uM Inhibition of TNF-alpha-induced VCAM-1 expression ChEMBL. 15006393

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

Bibliographic References

1 literature reference was collected for this gene.

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