Detailed information for compound 1605181

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.881 | Formula: C22H21ClN4O
  • H donors: 0 H acceptors: 3 LogP: 4.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1Cl)n1nc(c(c1C)Cc1ccc(cc1)C(=O)N(C)C)C
  • InChi: 1S/C22H21ClN4O/c1-14-20(11-16-5-7-17(8-6-16)22(28)26(3)4)15(2)27(25-14)19-10-9-18(13-24)21(23)12-19/h5-10,12H,11H2,1-4H3
  • InChiKey: IAPIKKTVKAJTMM-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 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
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1932 0.9595 1
Brugia malayi serine/threonine kinase 12 0.1292 0.5897 0.6044
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0762 0.2839 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.0314 0.0248 0.0248
Trypanosoma brucei unspecified product 0.0501 0.1329 0.1329
Mycobacterium ulcerans pyruvate carboxylase 0.0762 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0762 0.2839 1
Trichomonas vaginalis AGC family protein kinase 0.1292 0.5897 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1449 0.6803 1
Schistosoma mansoni acetyl-CoA carboxylase 0.2002 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0762 0.2839 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.1292 0.5897 1
Schistosoma mansoni pyruvate carboxylase 0.0762 0.2839 0.2839
Leishmania major carboxylase, putative 0.0762 0.2839 0.2839
Brugia malayi serine/threonine protein kinase 6 0.1292 0.5897 0.6044
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2002 1 1
Echinococcus multilocularis aurora kinase A 0.1292 0.5897 0.5897
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0762 0.2839 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0762 0.2839 1
Trypanosoma brucei aurora B kinase 0.1292 0.5897 0.5897
Brugia malayi serine/threonine-protein kinase 6 0.1292 0.5897 0.6044
Trypanosoma cruzi acetyl-CoA carboxylase 0.1239 0.5594 0.9486
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.1292 0.5897 0.5897
Toxoplasma gondii AGC kinase 0.0314 0.0248 0.0248
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0762 0.2839 1
Entamoeba histolytica protein kinase, putative 0.1292 0.5897 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.1292 0.5897 1
Toxoplasma gondii aurora kinase 0.1292 0.5897 0.5897
Loa Loa (eye worm) AUR protein kinase 0.1292 0.5897 0.6044
Trichomonas vaginalis AGC family protein kinase 0.1292 0.5897 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0762 0.2839 1
Loa Loa (eye worm) AUR protein kinase 0.1292 0.5897 0.6044
Brugia malayi Carboxyl transferase domain containing protein 0.1932 0.9595 1
Giardia lamblia Aurora kinase 0.1292 0.5897 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.1292 0.5897 0.5897
Entamoeba histolytica protein kinase domain containing protein 0.1292 0.5897 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2002 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0762 0.2839 0.4814
Leishmania major acetyl-CoA carboxylase, putative 0.2002 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0762 0.2839 0.2839
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0762 0.2839 0.2839
Toxoplasma gondii pyruvate carboxylase 0.0762 0.2839 0.2839
Loa Loa (eye worm) AUR protein kinase 0.1292 0.5897 0.6044
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0762 0.2839 0.2839
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.1292 0.5897 1
Echinococcus granulosus aurora kinase A 0.1292 0.5897 0.5897
Leishmania major protein kinase, putative 0.1292 0.5897 0.5897
Chlamydia trachomatis biotin carboxylase 0.0692 0.2433 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0762 0.2839 0.2839
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1449 0.6803 1
Trypanosoma brucei acetyl-CoA carboxylase 0.2002 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2002 1 1
Entamoeba histolytica protein kinase, putative 0.1292 0.5897 1
Schistosoma mansoni protein kinase 0.1292 0.5897 0.5897
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0762 0.2839 1
Entamoeba histolytica protein kinase , putative 0.1292 0.5897 1
Trypanosoma cruzi aurora B kinase, putative 0.1292 0.5897 1
Trichomonas vaginalis AGC family protein kinase 0.1292 0.5897 1
Trichomonas vaginalis AGC family protein kinase 0.1292 0.5897 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0762 0.2839 0.4814
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0762 0.2839 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0341 0.0405 0.0278
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0762 0.2839 0.2839
Schistosoma mansoni serine/threonine protein kinase 0.1292 0.5897 0.5897

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 10 uM Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay ChEMBL. 22391033
IC50 (binding) = 0.92 uM Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor expressed in HEK293 cells after 3 hrs ChEMBL. 22391033
IC50 (functional) = 4 uM Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay ChEMBL. 22391033

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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