Detailed information for compound 512468

Basic information

Technical information
  • TDR Targets ID: 512468
  • Name: 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-meth ylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol -3-yl]acetic acid
  • MW: 453.935 | Formula: C20H17ClFNO4S2
  • H donors: 1 H acceptors: 4 LogP: 3.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC1CCn2c1c(Sc1ccc(cc1)Cl)c1c2cc(cc1S(=O)(=O)C)F
  • InChi: 1S/C20H17ClFNO4S2/c1-29(26,27)16-10-13(22)9-15-18(16)20(28-14-4-2-12(21)3-5-14)19-11(8-17(24)25)6-7-23(15)19/h2-5,9-11H,6-8H2,1H3,(H,24,25)
  • InChiKey: VLNHDFGBHPLYER-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[(4-chlorophenyl)thio]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
  • 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]ethanoic acid
  • 2-[4-[(4-chlorophenyl)thio]-7-fluoro-5-mesyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A2 receptor 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
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0057 0.2553 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0082 0.6402 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0082 0.6402 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0082 0.6402 0.5
Schistosoma mansoni hypothetical protein 0.0086 0.7106 1
Giardia lamblia DNA topoisomerase II 0.0078 0.5784 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.004 0 0.5
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0082 0.6402 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0082 0.6402 1
Plasmodium falciparum DNA topoisomerase 2 0.0082 0.6402 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.3205 0.5006
Echinococcus multilocularis amiloride sensitive amine oxidase 0.0086 0.7106 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0082 0.6402 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.3205 0.5006
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0057 0.2553 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0082 0.6402 0.5
Brugia malayi Probable DNA topoisomerase II 0.0082 0.6402 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0082 0.6402 0.5
Schistosoma mansoni copper/topaquinone oxidase 0.0086 0.7106 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0082 0.6402 1
Echinococcus granulosus amiloride sensitive amine oxidase 0.0086 0.7106 1
Mycobacterium ulcerans acetyltransferase 0.0105 1 0.5
Leishmania major DNA topoisomerase ii 0.0082 0.6402 0.4539
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0057 0.2553 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0082 0.6402 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0082 0.6402 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10.4 nM Antagonist activity at PGD2 subtype 1 in human platelet rich plasma assessed as inhibition of PGD2-induced accumulation of cAMP ChEMBL. 18359630
Ki (binding) = 1.3 nM Binding affinity to human recombinant PGD2 receptor sutype 1 by radioligand competition binding assay ChEMBL. 18359630
Ki (binding) = 226 nM Binding affinity to human recombinant TP receptor by radioligand competition binding assay ChEMBL. 18359630
Ki (binding) = 226 nM Binding affinity to human recombinant TP receptor by radioligand competition binding assay ChEMBL. 18359630

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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