Detailed information for compound 49436

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.438 | Formula: C26H21F3O4
  • H donors: 0 H acceptors: 2 LogP: 7.21 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Oc1ccc(cc1)C(=C(c1ccccc1)CC(F)(F)F)c1ccc(cc1)OC(=O)C
  • InChi: 1S/C26H21F3O4/c1-17(30)32-22-12-8-20(9-13-22)25(21-10-14-23(15-11-21)33-18(2)31)24(16-26(27,28)29)19-6-4-3-5-7-19/h3-15H,16H2,1-2H3
  • InChiKey: TWMMWEGNJNFLOG-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0335 0.5 0.5
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0335 0.5 0.5
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0335 0.5 0.5
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0335 0.5 0.5
Echinococcus multilocularis cytidine deaminase 0.0335 0.5 0.5
Trichomonas vaginalis cytidine deaminase, putative 0.0335 0.5 0.5
Trichomonas vaginalis cytidine deaminase, putative 0.0335 0.5 0.5
Onchocerca volvulus 0.0335 0.5 0.5
Giardia lamblia Cytidine deaminase 0.0335 0.5 0.5
Trypanosoma cruzi cytidine deaminase-like protein 0.0335 0.5 0.5
Leishmania major cytidine deaminase-like protein 0.0335 0.5 0.5
Mycobacterium ulcerans cytidine deaminase 0.0335 0.5 0.5
Echinococcus granulosus cytidine deaminase 0.0335 0.5 0.5
Onchocerca volvulus 0.0335 0.5 0.5
Trypanosoma brucei cytidine deaminase 0.0335 0.5 0.5
Entamoeba histolytica cytidine deaminase, putative 0.0335 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 62 Estrogenic effect in uterotrophic assay in immature mice at 1 ug dose ChEMBL. 3735317
Activity (functional) = 86 Estrogenic effect in uterotrophic assay in immature mice at 100 ug dose ChEMBL. 3735317
Activity (functional) = 108 Estrogenic effect in uterotrophic assay in immature mice at 25 ug dose ChEMBL. 3735317
Activity (functional) = 140 Estrogenic effect in uterotrophic assay in immature mice at 5 ug dose ChEMBL. 3735317
Activity (functional) = 62 Estrogenic effect in uterotrophic assay in immature mice at 1 ug dose ChEMBL. 3735317
Activity (functional) = 86 Estrogenic effect in uterotrophic assay in immature mice at 100 ug dose ChEMBL. 3735317
Activity (functional) = 108 Estrogenic effect in uterotrophic assay in immature mice at 25 ug dose ChEMBL. 3735317
Activity (functional) = 140 Estrogenic effect in uterotrophic assay in immature mice at 5 ug dose ChEMBL. 3735317
Inhibition (functional) = 0 % Anti-estrogenic effect in uterotrophic assay in immature mice at 1.0 ug dose ChEMBL. 3735317
Inhibition (functional) = 0 % Anti-estrogenic effect in uterotrophic assay in immature mice at 1.0 ug dose ChEMBL. 3735317
Inhibition (functional) = 43.1 % In vivo inhibition of hormone-dependent MXT mammary tumor in mice ChEMBL. 3735317
Inhibition (functional) = 43.1 % In vivo inhibition of hormone-dependent MXT mammary tumor in mice ChEMBL. 3735317
Inhibition (functional) = 128.2 % In vivo inhibition of uterine growth in hormone-dependent MXT mammary tumour bearing mice ChEMBL. 3735317
Inhibition (functional) = 128.2 % In vivo inhibition of uterine growth in hormone-dependent MXT mammary tumour bearing mice ChEMBL. 3735317

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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