Detailed information for compound 1089463

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.495 | Formula: C25H20FNO3S
  • H donors: 1 H acceptors: 3 LogP: 5.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1ccccc1Cc1sc(c(n1)c1ccc(cc1)F)CC(=O)O
  • InChi: 1S/C25H20FNO3S/c1-30-20-12-8-16(9-13-20)21-5-3-2-4-18(21)14-23-27-25(22(31-23)15-24(28)29)17-6-10-19(26)11-7-17/h2-13H,14-15H2,1H3,(H,28,29)
  • InChiKey: INCUMSMAXDFYHJ-UHFFFAOYSA-N  


Substructure search Similarity search

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 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
Loa Loa (eye worm) hypothetical protein 0.0069 0.9228 1
Schistosoma mansoni bromodomain containing protein 0.0062 0.7886 1
Schistosoma mansoni hypothetical protein 0.002 0.0191 0.0242
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.724 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.2951 0.4076
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.724 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.2951 0.4076
Loa Loa (eye worm) hypothetical protein 0.004 0.3818 0.4014
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0535 0.0679
Brugia malayi Bromodomain containing protein 0.0038 0.3378 0.2673
Loa Loa (eye worm) hypothetical protein 0.0042 0.4163 0.4395
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0535 0.0739
Loa Loa (eye worm) hypothetical protein 0.0038 0.3391 0.3541
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0535 0.0739

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) > 70 % Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay relative to control ChEMBL. 20031403
IC50 (binding) = 0.072 uM Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells ChEMBL. 20031403
IC50 (functional) = 0.27 uM Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay ChEMBL. 20031403

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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