Detailed information for compound 2004541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.441 | Formula: C24H21N3O5
  • H donors: 2 H acceptors: 4 LogP: 4.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(cc(c1O)[N+](=O)[O-])[C@H]1NC(=O)N=C(C1c1ccccc1)c1ccccc1
  • InChi: 1S/C24H21N3O5/c1-2-32-19-14-17(13-18(23(19)28)27(30)31)22-20(15-9-5-3-6-10-15)21(25-24(29)26-22)16-11-7-4-8-12-16/h3-14,20,22,28H,2H2,1H3,(H,26,29)/t20?,22-/m1/s1
  • InChiKey: QOVFYKJDUHRDDL-LWMIZPGFSA-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 alcohol dehydrogenase 5 (class III), chi polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Putative alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma japonicum Alcohol dehydrogenase class-3, putative Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma japonicum Alcohol dehydrogenase class-3, putative Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB Get druggable targets OG5_127257 All targets in OG5_127257
Neospora caninum alcohol dehydrogenase class III, putative Get druggable targets OG5_127257 All targets in OG5_127257
Loa Loa (eye worm) alcohol dehydrogenase class III Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 Get druggable targets OG5_127257 All targets in OG5_127257
Brugia malayi Alcohol dehydrogenase class III Get druggable targets OG5_127257 All targets in OG5_127257
Candida albicans similar to C termini of C.maltosa FDH1 and S. cerevisiae SFA1 (YDL168W) glutathione-dependent formaldehyde dehydrogenase, long-c Get druggable targets OG5_127257 All targets in OG5_127257
Toxoplasma gondii Zn-containing alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma mansoni alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma japonicum ko:K00001 alcohol dehydrogenase [EC1.1.1.1], putative Get druggable targets OG5_127257 All targets in OG5_127257
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Possible dehydrogenase alcohol dehydrogenase 5 (class III), chi polypeptide 374 aa 353 aa 26.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0088 1 1
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 0.0078 0.8612 0.8612
Onchocerca volvulus Putative alcohol dehydrogenase 0.0088 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0011 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0011 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.0011 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0011 0 0.5
Leishmania major oxidoreductase-like protein 0.0011 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0011 0 0.5
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.0088 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0011 0 0.5
Leishmania major quinone oxidoreductase, putative 0.0011 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0011 0 0.5
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0088 1 1
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0088 1 1
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0011 0 0.5
Schistosoma mansoni alcohol dehydrogenase 0.0088 1 1
Trypanosoma brucei oxidoreductase, putative 0.0011 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0088 1 1
Leishmania major zinc binding dehydrogenase-like protein 0.0011 0 0.5
Leishmania major oxidoreductase, putative 0.0011 0 0.5
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.0088 1 1
Leishmania major d-xylulose reductase, putative 0.0011 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0011 0 0.5
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0011 0 0.5
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.0088 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0011 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0011 0 0.5
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.0088 1 1
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.0011 0 0.5
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.0011 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.0011 0 0.5
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0088 1 1
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0011 0 0.5
Trypanosoma brucei oxidoreductase, putative 0.0011 0 0.5
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0011 0 0.5
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0078 0.8612 0.8612
Trypanosoma cruzi oxidoreductase, putative 0.0011 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19720 nM BindingDB_Patents: GSNOR Assay. GSNO and Enzyme/NADH Solutions are made up fresh each day. The Solutions are filtered and allowed to warm to room temperature. GSNO Solution: 100 mM NaPO4 (pH 7.4), 0.480 mM GSNO. 396 µL of GSNO Solution is added to a cuvette followed by 8 µL of test compound in DMSO (or DMSO only for full reaction control) and mixed with the pipette tip. Compounds to be tested are made up at a stock concentration of 10 mM in 100% DMSO. 2 fold serial dilutions are done in 100% DMSO. 8 µL of each dilution are added to an assay so that the final concentration of DMSO in the assay is 1%. The concentrations of compounds tested range from 100 to 0.003 µM. Enzyme/NADH Solution: 100 mM NaPO4 (pH 7.4), 0.600 mM NADH, 1.0 µg/mL GSNO Reductase. 396 µL of the Enzyme/NADH Solution is added to the cuvette to start the reaction. ChEMBL. No reference

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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