Detailed information for compound 993916

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.398 | Formula: C21H22O3
  • H donors: 1 H acceptors: 2 LogP: 5.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CCOc1ccc(c(c1)O)C(=O)/C=C/c1ccc(cc1)C)C
  • InChi: 1S/C21H22O3/c1-15(2)12-13-24-18-9-10-19(21(23)14-18)20(22)11-8-17-6-4-16(3)5-7-17/h4-12,14,23H,13H2,1-3H3/b11-8+
  • InChiKey: QYEBCBIYBHXUSX-DHZHZOJOSA-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 monoamine oxidase B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase B 520 aa 462 aa 19.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0333 0.4699 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0464 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0464 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0464 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0464 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0218 0 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0464 1 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0464 1 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0218 0 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0464 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0218 0 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0464 1 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0464 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0218 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 7.82 % Inhibition of MAO-B (unknown origin) assessed as residual activity ChEMBL. 24169316
IC50 (binding) Inhibition of human recombinant MAO-A assessed as hydrogen peroxide production at 20 uM ChEMBL. 19378991
IC50 (binding) = 2.99 Inhibition of MAO-B (unknown origin) ChEMBL. 24169316
IC50 (binding) = 1.03 uM Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production ChEMBL. 19378991

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

2 literature references were collected for this gene.

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