Detailed information for compound 1838298

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 278.305 | Formula: C17H14N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1/C=C/C(=O)c1nc2c([nH]1)cccc2
  • InChi: 1S/C17H14N2O2/c1-21-16-9-5-2-6-12(16)10-11-15(20)17-18-13-7-3-4-8-14(13)19-17/h2-11H,1H3,(H,18,19)/b11-10+
  • InChiKey: YIKKFGAEALMNGH-ZHACJKMWSA-N  


Substructure search Similarity search

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
Chlamydia trachomatis biotin carboxylase 0.0314 0.2433 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0345 0.2839 0.2839
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0656 0.6803 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0345 0.2839 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0345 0.2839 0.5074
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0345 0.2839 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0345 0.2839 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0155 0.0405 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0345 0.2839 1
Trypanosoma brucei unspecified product 0.0227 0.1329 0.1329
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0345 0.2839 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0345 0.2839 0.5074
Schistosoma mansoni pyruvate carboxylase 0.0345 0.2839 0.2839
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0345 0.2839 0.2839
Leishmania major carboxylase, putative 0.0345 0.2839 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0345 0.2839 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0345 0.2839 1
Mycobacterium ulcerans pyruvate carboxylase 0.0345 0.2839 1
Brugia malayi Carboxyl transferase domain containing protein 0.0875 0.9595 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0345 0.2839 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0345 0.2839 0.2839
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0345 0.2839 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0155 0.0405 0.5
Toxoplasma gondii pyruvate carboxylase 0.0345 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0875 0.9595 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0345 0.2839 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0656 0.6803 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0345 0.2839 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0561 0.5594 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.99 uM Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 27017265
IC50 (functional) = 41.26 uM Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 27017265

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 27017265

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

No literature references available for this target.

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