Detailed information for compound 337259

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.307 | Formula: C23H18Cl2N2O3
  • H donors: 0 H acceptors: 2 LogP: 5.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CC1C(=O)N(N(C1=O)c1ccc(cc1)Cl)c1ccc(cc1)Cl
  • InChi: 1S/C23H18Cl2N2O3/c1-30-20-4-2-3-15(13-20)14-21-22(28)26(18-9-5-16(24)6-10-18)27(23(21)29)19-11-7-17(25)8-12-19/h2-13,21H,14H2,1H3
  • InChiKey: YGNJTTKYTUKVJB-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
Plasmodium falciparum thioredoxin reductase 0.0162 0.9911 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0041 0.1223 0.5
Brugia malayi glutathione reductase 0.0162 0.9911 1
Trypanosoma brucei trypanothione reductase 0.0162 0.9911 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0041 0.1223 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0041 0.1223 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0162 0.9911 1
Trypanosoma cruzi trypanothione reductase, putative 0.0162 0.9911 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0041 0.1223 0.5
Plasmodium vivax glutathione reductase, putative 0.0162 0.9911 1
Plasmodium falciparum glutathione reductase 0.0162 0.9911 1
Leishmania major trypanothione reductase 0.0162 0.9911 1
Loa Loa (eye worm) thioredoxin reductase 0.0162 0.9911 0.5
Treponema pallidum NADH oxidase 0.0041 0.1223 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0164 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0041 0.1223 0.5
Loa Loa (eye worm) glutathione reductase 0.0162 0.9911 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0041 0.1223 0.1234
Brugia malayi Thioredoxin reductase 0.0162 0.9911 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0041 0.1223 0.5
Toxoplasma gondii thioredoxin reductase 0.0162 0.9911 1
Trichomonas vaginalis glutathione reductase, putative 0.0041 0.1223 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0041 0.1223 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0041 0.1223 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0041 0.1223 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0162 0.9911 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 uM Inhibitory concentration against MurA enzyme in Escherichia coli ChEMBL. 15863310
IC50 (binding) = 50 uM Inhibitory concentration against MurB enzyme in Escherichia coli ChEMBL. 15863310
IC50 (binding) > 50 uM Inhibitory concentration against MurA enzyme in Escherichia coli ChEMBL. 15863310
IC50 (binding) = 50 uM Inhibitory concentration against MurB enzyme in Escherichia coli ChEMBL. 15863310
MIC (functional) > 200 uM Minimum inhibitory concentration against cell wall biosynthesis of methicillin resistant Staphylococcus aureus GC 1131 ChEMBL. 15863310
MIC (functional) > 200 uM Minimum inhibitory concentration against cell wall biosynthesis of methicillin susceptible Staphylococcus aureus GC 4543 ChEMBL. 15863310
MIC (functional) > 200 uM Minimum inhibitory concentration against cell wall biosynthesis of vancomycin susceptible (ATCC) Enterococcus faecalis GC 4555 ChEMBL. 15863310
MIC (functional) > 200 uM Minimum inhibitory concentration against cell wall biosynthesis of vancomycin resistant Enterococcus faecalis GC 2242 (VRE) ChEMBL. 15863310
MIC (functional) = 200 uM Minimum inhibitory concentration against cell wall biosynthesis of penicillin resistant Streptococcus pneumoniae GC 1894 (PRSP) ChEMBL. 15863310
MIC (functional) > 200 uM Minimum inhibitory concentration against cell wall biosynthesis of penicillin resistant Streptococcus pneumoniae GC 1894 (PRSP) in the presence of 4% bovine serum albumin ChEMBL. 15863310
MIC (functional) = 200 uM Minimum inhibitory concentration against cell wall biosynthesis of methicillin-susceptible Coagulase negative staphylococcus GC 646 (MSCNS) ChEMBL. 15863310
MIC (functional) > 200 uM Minimum inhibitory concentration against cell wall biosynthesis of Escherichia coli GC 4559 ChEMBL. 15863310
MIC (functional) > 200 uM Minimum inhibitory concentration against cell wall biosynthesis of Escherichia coli GC 4560 ChEMBL. 15863310
MIC (functional) > 200 uM Minimum inhibitory concentration against cell wall biosynthesis of Escherichia coli GC 4559 ChEMBL. 15863310
MIC (functional) > 200 uM Minimum inhibitory concentration against cell wall biosynthesis of Escherichia coli GC 4560 ChEMBL. 15863310

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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