Detailed information for compound 416563

Basic information

Technical information
  • TDR Targets ID: 416563
  • Name: 3-[4-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1- yl)indol-1-yl]sulfonylphenyl]propanoic acid
  • MW: 437.465 | Formula: C23H19NO6S
  • H donors: 2 H acceptors: 6 LogP: 2.57 Rotable bonds: 6 Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1ccc(cc1)S(=O)(=O)n1c2ccccc2cc1C1(O)C=CC(=O)C=C1
  • InChi: 1S/C23H19NO6S/c25-18-11-13-23(28,14-12-18)21-15-17-3-1-2-4-20(17)24(21)31(29,30)19-8-5-16(6-9-19)7-10-22(26)27/h1-6,8-9,11-15,28H,7,10H2,(H,26,27)
  • InChiKey: IFKRFYTWWSRICH-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[4-[2-(1-hydroxy-4-oxo-cyclohexa-2,5-dien-1-yl)indol-1-yl]sulfonylphenyl]propanoic acid
  • 3-[4-[[2-(1-hydroxy-4-oxo-1-cyclohexa-2,5-dienyl)-1-indolyl]sulfonyl]phenyl]propanoic acid
  • 3-[4-[2-(1-hydroxy-4-keto-cyclohexa-2,5-dien-1-yl)indol-1-yl]sulfonylphenyl]propionic acid
  • 3-[4-[2-(1-hydroxy-4-oxo-1-cyclohexa-2,5-dienyl)indol-1-yl]sulfonylphenyl]propanoic acid
  • 3-[4-[2-(1-hydroxy-4-keto-1-cyclohexa-2,5-dienyl)indol-1-yl]sulfonylphenyl]propionic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Antitrypanosomal activity against wild type Trypanosoma brucei after 3 days by resazurin-based fluorescence assay ChEMBL. 22264753
EC50 (functional) Antitrypanosomal activity against P2/AT1 double knockout Trypanosoma brucei after 3 days by resazurin-based fluorescence assay ChEMBL. 22264753
EC50 (functional) = 0.74 uM Antitrypanosomal activity against blood stream form of Trypanosoma brucei after 69 hrs by resazurin-based fluorescence assay ChEMBL. 22264753
EC50 (ADMET) = 3.3 uM Cytotoxicity against human MRC5 cells after 3 days by resazurin-based fluorescence assay ChEMBL. 22264753
GI50 (functional) = 2.34 uM Growth inhibition of NCI60 cells ChEMBL. 17343370
IC50 (functional) = 0.03 uM Growth inhibition of human HCT116 cells after 72 hrs by MTT assay ChEMBL. 17343370
IC50 (functional) = 0.03 uM Growth inhibition of human HCT116 cells after 72 hrs by MTT assay ChEMBL. 17343370
IC50 (functional) = 0.5 uM Growth inhibition of human A549 cells after 72 hrs by MTT assay ChEMBL. 17343370
IC50 (functional) = 0.5 uM Growth inhibition of human A549 cells after 72 hrs by MTT assay ChEMBL. 17343370
LC50 (functional) = 23.4 uM Growth inhibition of NCI60 cells ChEMBL. 17343370

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei ChEMBL23 22264753
Trypanosoma brucei gambiense 22264753
Homo sapiens ChEMBL23 17343370

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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