Detailed information for compound 1602090

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.26 | Formula: C14H13F3N2O2
  • H donors: 1 H acceptors: 2 LogP: 2.84 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1C(F)(F)F)O[C@H]1C(=O)NCC1(C)C
  • InChi: 1S/C14H13F3N2O2/c1-13(2)7-19-12(20)11(13)21-9-4-3-8(6-18)10(5-9)14(15,16)17/h3-5,11H,7H2,1-2H3,(H,19,20)/t11-/m0/s1
  • InChiKey: DHXKQLDYKJLADA-NSHDSACASA-N  

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 androgen 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus serine:threonine protein kinase MARK2 0.1054 0.3314 0.4959
Schistosoma mansoni hypothetical protein 0.1046 0.3289 0.3289
Schistosoma mansoni serine/threonine kinase 0.3162 1 1
Echinococcus multilocularis calcium activated potassium channel 0.1054 0.3314 0.4959
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.2116 0.6682 1
Loa Loa (eye worm) hypothetical protein 0.1046 0.3289 0.3289
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.1054 0.3314 0.4959
Schistosoma mansoni serine/threonine protein kinase 0.1054 0.3314 0.3314
Schistosoma mansoni serine/threonine protein kinase 0.1054 0.3314 0.3314
Echinococcus granulosus serine:threonine protein kinase MARK2 0.1054 0.3314 0.4959
Schistosoma mansoni serine/threonine protein kinase 0.1054 0.3314 0.3314
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1054 0.3314 0.3314
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.1054 0.3314 0.4959
Brugia malayi Kinase associated domain 1 family protein 0.1046 0.3289 0.3289
Echinococcus multilocularis hypothetical protein 0.1046 0.3289 0.4922
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.2116 0.6682 1
Onchocerca volvulus Bile acid receptor homolog 0.0009 0 0.5
Echinococcus granulosus calcium activated potassium channel 0.1054 0.3314 0.4959
Trichomonas vaginalis CAMK family protein kinase 0.3162 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 0 0.5
Schistosoma mansoni hypothetical protein 0.1046 0.3289 0.3289
Onchocerca volvulus 0.0009 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1054 0.3314 0.3314
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.3162 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 105 nM Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry ChEMBL. 22197140

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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