Detailed information for compound 429126

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.271 | Formula: C14H13N3O3
  • H donors: 1 H acceptors: 4 LogP: 0.51 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(c(c1)C)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O
  • InChi: 1S/C14H13N3O3/c1-8-6-9(7-15)2-3-10(8)17-13(19)12-11(18)4-5-16(12)14(17)20/h2-3,6,11-12,18H,4-5H2,1H3/t11-,12+/m1/s1
  • InChiKey: GERBTHSJIKYNAI-NEPJUHHUSA-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 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
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.004 0.3546 0.3546
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0065 0.7224 0.7224
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0084 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0084 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0016 0 0.5
Toxoplasma gondii proteasome subunit beta type, putative 0.0084 1 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0065 0.7224 0.7224
Trypanosoma brucei proteasome subunit beta type-2, putative 0.004 0.3546 0.3546
Giardia lamblia Proteasome subunit beta type 1 0.0065 0.7224 0.7224
Mycobacterium ulcerans proteasome PrcB 0.0084 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0084 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0084 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.004 0.3546 0.3546
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.004 0.3546 0.3546
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0084 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0084 1 1
Leishmania major proteasome beta 2 subunit, putative 0.004 0.3546 0.3546
Plasmodium vivax proteasome subunit beta type-1, putative 0.0065 0.7224 0.7224
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0065 0.7224 0.7224
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0065 0.7224 0.7224
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0084 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0084 1 1
Echinococcus granulosus proteasome prosome macropain 0.0084 1 1
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0065 0.7224 0.7224
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.004 0.3546 0.3546
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0084 1 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0065 0.7224 0.7224
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0065 0.7224 0.7224
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0084 1 1
Trypanosoma brucei proteasome beta 6 subunit 0.0065 0.7224 0.7224
Loa Loa (eye worm) proteasome subunit beta type 1 0.0065 0.7224 0.7224
Plasmodium vivax proteasome subunit beta type-5, putative 0.0084 1 1
Brugia malayi proteasome subunit beta type 1 0.0065 0.7224 0.7224
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0065 0.7224 0.7224
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0065 0.7224 0.7224
Plasmodium falciparum proteasome subunit beta type-2, putative 0.004 0.3546 0.3546
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.004 0.3546 0.3546
Trypanosoma cruzi 20S proteasome subunit 0.004 0.3546 0.3546
Brugia malayi proteasome subunit beta type 2 0.004 0.3546 0.3546
Onchocerca volvulus Notchless protein homolog 0.0016 0 0.5
Plasmodium vivax proteasome subunit beta type-2, putative 0.004 0.3546 0.3546
Plasmodium falciparum proteasome subunit beta type-5 0.0084 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0065 0.7224 0.7224
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.004 0.3546 0.3546
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0084 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.004 0.3546 0.3546
Loa Loa (eye worm) proteasome subunit beta type 2 0.004 0.3546 0.3546
Echinococcus granulosus proteasome prosome macropain subunit beta 0.004 0.3546 0.3546
Giardia lamblia Proteasome subunit beta type 2 0.004 0.3546 0.3546
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0084 1 1
Toxoplasma gondii proteasome subunit beta type 2, putative 0.004 0.3546 0.3546

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 52 nM Agonist activity at human AR ChEMBL. 17292608
EC50 (functional) = 52 nM Agonist activity at human AR ChEMBL. 17292608
Ki (binding) = 8.5 nM Binding affinity to human AR ChEMBL. 17292608
Ki (binding) = 8.5 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.