Detailed information for compound 1638341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.444 | Formula: C25H21FN2O4
  • H donors: 1 H acceptors: 3 LogP: 3.62 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C1=NCC(=O)N(c2c1cccc2)Cc1ccc(cc1)F)CC(=O)O
  • InChi: 1S/C25H21FN2O4/c1-32-22-11-8-17(13-24(30)31)12-20(22)25-19-4-2-3-5-21(19)28(23(29)14-27-25)15-16-6-9-18(26)10-7-16/h2-12H,13-15H2,1H3,(H,30,31)
  • InChiKey: AUMFSVOAGVFNOW-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 (DP) Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis rhodopsin orphan GPCR prostaglandin D2 receptor (DP) 359 aa 312 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0199 1 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0199 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0199 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0199 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0199 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0199 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0199 1 0.5
Echinococcus granulosus lysosomal protective protein 0.0199 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0199 1 0.5
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0199 1 0.5
Echinococcus multilocularis lysosomal protective protein 0.0199 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0199 1 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0199 1 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0199 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Cp (ADMET) = 5 uM Plasma concentration in mouse at 15 mg/kg, po measured after 1 hr ChEMBL. 24900341
IC50 (binding) = 0.003 uM Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA ChEMBL. 24900341
IC50 (binding) = 0.009 uM Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 50% human plasma ChEMBL. 24900341
IC50 (binding) > 10 uM Binding affinity to PGD1 ChEMBL. 24900341
Kb (functional) = 2 nM Antagonist activity at CRTH2 receptor in human eosinophil assessed as inhibition of PGD2-mediated eosinophil shape change pretreated for 10 mins before PGD2 stimulation measured after 10 mins by FACS analysis ChEMBL. 24900341

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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