Detailed information for compound 1768810

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 265.696 | Formula: C12H12ClN3O2
  • H donors: 2 H acceptors: 2 LogP: 1.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: NNC(=O)c1cn(CC)c2c(c1=O)cc(cc2)Cl
  • InChi: 1S/C12H12ClN3O2/c1-2-16-6-9(12(18)15-14)11(17)8-5-7(13)3-4-10(8)16/h3-6H,2,14H2,1H3,(H,15,18)
  • InChiKey: BTCJAIKYQBMUOS-UHFFFAOYSA-N  

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
Schistosoma mansoni choline o-acyltransferase 0.0105 0.0211 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0384 0.2384 0.5
Schistosoma mansoni choline o-acyltransferase 0.0105 0.0211 1
Brugia malayi Choline O-acetyltransferase 0.0105 0.0211 0.0118
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0222 0.1123 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0384 0.2384 0.5
Loa Loa (eye worm) choline O-acetyltransferase 0.0105 0.0211 0.0118
Onchocerca volvulus 0.0105 0.0211 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0222 0.1123 0.2511
Chlamydia trachomatis DNA gyrase subunit B 0.0384 0.2384 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0105 0.0211 0.0118
Trypanosoma brucei DNA topoisomerase ii 0.0222 0.1123 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0105 0.0211 0.0312
Giardia lamblia DNA topoisomerase II 0.0078 0 0.5
Brugia malayi Choline O-acetyltransferase 0.0105 0.0211 0.0118
Entamoeba histolytica DNA topoisomerase II, putative 0.009 0.0094 0.5
Loa Loa (eye worm) hypothetical protein 0.1364 1 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0105 0.0211 0.0118
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0105 0.0211 0.0312
Onchocerca volvulus 0.0105 0.0211 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.009 0.0094 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0572 0.3842 1
Echinococcus multilocularis choline O acetyltransferase 0.0105 0.0211 0.0312
Loa Loa (eye worm) hypothetical protein 0.0105 0.0211 0.0118
Onchocerca volvulus 0.0105 0.0211 1
Echinococcus granulosus choline O acetyltransferase 0.0105 0.0211 0.0312
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0572 0.3842 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0384 0.2384 0.5
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0105 0.0211 0.0118
Onchocerca volvulus 0.0105 0.0211 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0132 0.0424 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0384 0.2384 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0222 0.1123 0.2511
Plasmodium falciparum DNA gyrase subunit B 0.0384 0.2384 1
Leishmania major mitochondrial DNA topoisomerase II 0.0222 0.1123 0.2511
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0105 0.0211 0.0118
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0572 0.3842 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0384 0.2384 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0572 0.3842 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0572 0.3842 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against enterotoxigenic Escherichia coli by disc diffusion method ChEMBL. 23933534

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

No literature references available for this target.

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