Detailed information for compound 1949552

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.422 | Formula: C22H22N2O3
  • H donors: 1 H acceptors: 4 LogP: 3.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cc1c(C)nn(c1C)Cc1ccc(cc1)C(=O)Cc1ccccc1
  • InChi: 1S/C22H22N2O3/c1-15-20(13-22(26)27)16(2)24(23-15)14-18-8-10-19(11-9-18)21(25)12-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,26,27)
  • InChiKey: KDTFNDPROGTUKG-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 No 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
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0136 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0136 1 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0136 1 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0136 1 1
Leishmania major p450 reductase, putative 0.0136 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0136 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0136 1 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0136 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0136 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0136 1 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0136 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0136 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0136 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0068 0 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0136 1 1
Chlamydia trachomatis sulfite reductase 0.0084 0.2407 0.5
Giardia lamblia Hypothetical protein 0.0121 0.7743 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0136 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0136 1 1
Trypanosoma cruzi p450 reductase, putative 0.0136 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0068 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0121 0.7743 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0069 0.0151 0.0151
Brugia malayi FAD binding domain containing protein 0.0136 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0136 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0084 0.2407 0.2407
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0136 1 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0136 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 552 nM BindingDB_Patents: Radioligand Binding Assay. The CRTH2 receptor binding assay is performed in a scintillation proximity assay (SPA) format with the radioligand [3H]-PGD2 (Perkin Elmer, NET616000MC). CHO-K1-hCRTH2 cell membranes are again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well). The SPA assay is set up in 96 well microtiter plates (Perkin Elmer, CatNo. 6005040) in SPA incubation buffer with a final volume of 200 ul per well and final concentration of 50 mM Tris-HCl, 10 mM MgCl2, 150 mM NaCl, 1 mM EDTA pH 7.4, 0.1% bovine serum albumin). The SPA assay mixture contains 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (GE Healthcare, RPNQ-0001, 0.3 mg/well), 40 ul of [3H]-PGD2 diluted in SPA buffer to a final concentration of 1 nM (50 000 dpm) and 20 ul of the test compound (dissolved in dimethylsulfoxid). ChEMBL. No reference

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

No literature references available for this target.

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