Detailed information for compound 1923076

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.499 | Formula: C29H23F3N2O4
  • H donors: 1 H acceptors: 3 LogP: 5.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)COc1cccc2c1CC[C@H](C2)Cn1ncc(c(c1=O)c1ccc(cc1)F)c1cccc(c1F)F
  • InChi: 1S/C29H23F3N2O4/c30-20-10-8-18(9-11-20)27-23(22-4-2-5-24(31)28(22)32)14-33-34(29(27)37)15-17-7-12-21-19(13-17)3-1-6-25(21)38-16-26(35)36/h1-6,8-11,14,17H,7,12-13,15-16H2,(H,35,36)/t17-/m1/s1
  • InChiKey: MWDJCTOIHXQKCS-QGZVFWFLSA-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 I2 (prostacyclin) receptor (IP) Starlite/ChEMBL References
Rattus norvegicus Prostanoid IP 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
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 %
Schistosoma mansoni biogenic amine receptor Prostanoid IP receptor   416 aa 385 aa 19.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RGC/RGC protein kinase 0.0121 1 1
Brugia malayi Guanylyl cyclase protein 23 0.0039 0.1672 0.1672
Echinococcus granulosus receptor type guanylyl cyclase 0.0121 1 1
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0104 0.8328 0.8328
Echinococcus multilocularis receptor type guanylyl cyclase 0.0121 1 1
Echinococcus multilocularis tyrosine kinase 0.0027 0.0499 0.0499
Trypanosoma cruzi extracellular receptor, putative 0.0022 0 0.5
Onchocerca volvulus 0.0039 0.1672 0.1672
Loa Loa (eye worm) hypothetical protein 0.0027 0.0499 0.0499
Schistosoma mansoni tyrosine kinase 0.0027 0.0499 0.0499
Mycobacterium ulcerans adenylylate/guanylate cyclase 0.0094 0.7256 0.5
Loa Loa (eye worm) RGC/RGC protein kinase 0.0039 0.1672 0.1672
Echinococcus granulosus tyrosine kinase 0.0027 0.0499 0.0499
Schistosoma mansoni tyrosine kinase 0.0027 0.0499 0.0499
Entamoeba histolytica hypothetical protein 0.0022 0 0.5
Schistosoma mansoni protein kinase 0.0121 1 1
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0121 1 1
Loa Loa (eye worm) RGC/RGC protein kinase 0.0121 1 1
Leishmania major extracellular receptor, putative 0.0022 0 0.5
Echinococcus granulosus atrial natriuretic peptide receptor 0.0104 0.8328 0.8328

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6 nM Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay ChEMBL. 25666818
EC50 (binding) = 48 nM Agonist activity at human recombinant DP1 receptor expressed in melanophores assessed as induction of pigment redistribution incubated for 90 mins ChEMBL. 25666818
EC50 (binding) = 140 nM Agonist activity at human recombinant DP1 receptor by cAMP assay ChEMBL. 25666818
EC50 (binding) = 200 nM Agonist activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay ChEMBL. 25666818
IC50 (binding) = 62 nM Agonist activity at human IP receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation ChEMBL. 25666818
Intrinsic activity (binding) = 98 % Intrinsic activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay relative to 1 uM iloprost ChEMBL. 25666818
Intrinsic activity (binding) = 100 % Intrinsic activity at rat recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay relative to 1 uM iloprost ChEMBL. 25666818

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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