Detailed information for compound 429123

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.243 | Formula: C14H10F3N3O3
  • H donors: 1 H acceptors: 4 LogP: 1.03 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1C(F)(F)F)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O
  • InChi: 1S/C14H10F3N3O3/c15-14(16,17)9-5-8(2-1-7(9)6-18)20-12(22)11-10(21)3-4-19(11)13(20)23/h1-2,5,10-11,21H,3-4H2/t10-,11+/m1/s1
  • InChiKey: SCDLSCMENPIBCS-MNOVXSKESA-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
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0056 0.1292 0.1292
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0083 0.2632 0.2632
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0056 0.1292 0.1292
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0056 0.1292 0.1292
Brugia malayi proteasome subunit beta type 2 0.0056 0.1292 0.1292
Plasmodium vivax proteasome subunit beta type-5, putative 0.0235 1 1
Brugia malayi proteasome subunit beta type 1 0.0083 0.2632 0.2632
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0056 0.1292 0.1292
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0083 0.2632 0.2632
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0056 0.1292 0.1292
Trypanosoma brucei proteasome beta 6 subunit 0.0083 0.2632 0.2632
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0083 0.2632 0.2632
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0056 0.1292 0.1292
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0083 0.2632 0.2632
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0235 1 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0083 0.2632 0.2632
Onchocerca volvulus Notchless protein homolog 0.0029 0 0.5
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0083 0.2632 0.2632
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0083 0.2632 0.2632
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0056 0.1292 0.1292
Loa Loa (eye worm) proteasome subunit beta type 2 0.0056 0.1292 0.1292
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0083 0.2632 0.2632
Leishmania major proteasome beta 2 subunit, putative 0.0056 0.1292 0.1292
Giardia lamblia Proteasome subunit beta type 2 0.0056 0.1292 0.1292
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0029 0 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0235 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0235 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0235 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0235 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0083 0.2632 0.2632
Giardia lamblia Proteasome subunit beta type 1 0.0083 0.2632 0.2632
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0056 0.1292 0.1292
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0056 0.1292 0.1292
Plasmodium vivax proteasome subunit beta type-1, putative 0.0083 0.2632 0.2632
Echinococcus granulosus proteasome prosome macropain 0.0235 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0235 1 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0083 0.2632 0.2632
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0083 0.2632 0.2632
Echinococcus multilocularis proteasome (prosome, macropain) 0.0235 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0235 1 1
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0056 0.1292 0.1292
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0235 1 1
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0056 0.1292 0.1292
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0235 1 1
Plasmodium vivax proteasome subunit beta type-2, putative 0.0056 0.1292 0.1292
Plasmodium falciparum proteasome subunit beta type-5 0.0235 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0235 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0235 1 1
Mycobacterium ulcerans proteasome PrcB 0.0235 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0235 1 1
Trypanosoma cruzi 20S proteasome subunit 0.0056 0.1292 0.1292

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 10000 nM Agonist activity at human AR ChEMBL. 17292608
EC50 (functional) > 10000 nM Agonist activity at human AR ChEMBL. 17292608
Ki (binding) = 7.8 nM Binding affinity to human AR ChEMBL. 17292608
Ki (binding) = 7.8 nM Binding affinity to human AR ChEMBL. 17292608

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.