Detailed information for compound 176087

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.736 | Formula: C32H49NO3
  • H donors: 0 H acceptors: 2 LogP: 8.89 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@]12CC[C@H](C2C2[C@@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)Cc1c(C3(C)C)onc1)C(C)C
  • InChi: 1S/C32H49NO3/c1-19(2)21-11-14-32(27(34)35-8)16-15-30(6)22(25(21)32)9-10-24-29(5)17-20-18-33-36-26(20)28(3,4)23(29)12-13-31(24,30)7/h18-19,21-25H,9-17H2,1-8H3/t21-,22?,23?,24?,25?,29-,30+,31+,32-/m0/s1
  • InChiKey: MEOWYRBHLDXHGV-JXOMHRLBSA-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
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.0147 0.4528 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0304 1 1
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0147 0.4528 1
Leishmania major zinc binding dehydrogenase-like protein 0.0018 0 0.5
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0147 0.4528 1
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0018 0 0.5
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0147 0.4528 1
Trypanosoma brucei oxidoreductase, putative 0.0018 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.0018 0 0.5
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.0147 0.4528 1
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0129 0.3899 0.8612
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0018 0 0.5
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.0147 0.4528 1
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0018 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0018 0 0.5
Leishmania major oxidoreductase-like protein 0.0018 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0018 0 0.5
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0147 0.4528 1
Trypanosoma cruzi oxidoreductase, putative 0.0018 0 0.5
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.0018 0 0.5
Schistosoma mansoni alcohol dehydrogenase 0.0147 0.4528 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0018 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0018 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0018 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0018 0 0.5
Brugia malayi Alcohol dehydrogenase class III 0.0147 0.4528 1
Onchocerca volvulus Putative alcohol dehydrogenase 0.0147 0.4528 1
Trypanosoma brucei oxidoreductase, putative 0.0018 0 0.5
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.0147 0.4528 1
Leishmania major quinone oxidoreductase, putative 0.0018 0 0.5
Leishmania major d-xylulose reductase, putative 0.0018 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.0018 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0018 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0147 0.4528 1
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0018 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 0.0129 0.3899 0.8612
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.0018 0 0.5
Leishmania major oxidoreductase, putative 0.0018 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 30 ug ml-1 Cytotoxic activity towards M2 cells (SK-MEL-2) ChEMBL. 12951080
ED50 (functional) > 30 ug ml-1 Cytotoxic activity towards A-549 cells ChEMBL. 12951080
ED50 (functional) > 30 ug ml-1 Cytotoxic activity towards B16-F10 cells ChEMBL. 12951080

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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