Detailed information for compound 1792548

Basic information

Technical information
  • TDR Targets ID: 1792548
  • Name: 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl ]pyrrolo[5,4-b]pyridin-3-yl]acetic acid
  • MW: 342.412 | Formula: C18H18N2O3S
  • H donors: 2 H acceptors: 4 LogP: 2.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1)[S+](C)[O-]
  • InChi: 1S/C18H18N2O3S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)24(2)23/h3-9H,10-11H2,1-2H3,(H,21,22)
  • InChiKey: DNGTZZLWXYWZHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-pyrrolo[5,4-b]pyridinyl]acetic acid
  • 2-[2-methyl-1-(4-methylsulfinylbenzyl)pyrrolo[5,4-b]pyridin-3-yl]acetic acid
  • 2-[2-methyl-1-[(4-methylsulfinylphenyl)methyl]pyrrolo[5,4-b]pyridin-3-yl]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin D2 receptor 2 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
Mycobacterium ulcerans hypothetical protein 0.1718 0.2852 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1718 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2911 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2862 0.9706 0.9706
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2911 1 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2911 1 1
Loa Loa (eye worm) hypothetical protein 0.2862 0.9706 0.9604
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2862 0.9706 0.9706
Loa Loa (eye worm) hypothetical protein 0.2911 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2911 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2862 0.9706 0.9706
Onchocerca volvulus 0.2911 1 0.5
Giardia lamblia Hypothetical protein 0.1718 0.2852 0.5
Schistosoma mansoni 6-phosphofructokinase 0.2911 1 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1718 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2911 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2862 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.1718 0.2852 0.5

Activities

Activity type Activity value Assay description Source Reference
FC (functional) = 3.1 Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of prostaglandin D2 and forskolin-induced cAMP accumulation after 45 mins in presence of 0.1% HSA ChEMBL. 24021582
IC50 (binding) = 0.051 uM Antagonist activity at CRTh2 receptor in human isolated eosinophil assessed as inhibition of DK-PGD2-induced shape change after 5 mins by flow cytometry ChEMBL. 24021582
IC50 (functional) = 0.233 uM Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of prostaglandin D2 and forskolin-induced cAMP accumulation after 45 mins ChEMBL. 24021582
Ki (binding) = 0.249 uM Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs ChEMBL. 24021582

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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