Detailed information for compound 21183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.794 | Formula: C18H19ClO4
  • H donors: 1 H acceptors: 2 LogP: 3.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCOc1ccc(cc1C(=O)C)OCc1cccc(c1)Cl
  • InChi: 1S/C18H19ClO4/c1-13(21)17-11-16(6-7-18(17)22-9-3-8-20)23-12-14-4-2-5-15(19)10-14/h2,4-7,10-11,20H,3,8-9,12H2,1H3
  • InChiKey: MHODIFLBQADZMI-UHFFFAOYSA-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
Rattus norvegicus Monoamine oxidase B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum hypothetical protein Monoamine oxidase B   520 aa 539 aa 22.3 %
Dictyostelium discoideum amine oxidase Monoamine oxidase B   520 aa 489 aa 29.0 %
Brugia malayi amine oxidase, flavin-containing family protein Monoamine oxidase B   520 aa 479 aa 21.7 %
Dictyostelium discoideum hypothetical protein Monoamine oxidase B   520 aa 531 aa 23.2 %
Dictyostelium discoideum hypothetical protein Monoamine oxidase B   520 aa 538 aa 21.0 %
Onchocerca volvulus Mitochondrial fission process protein 1 homolog Monoamine oxidase B   520 aa 469 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldo keto reductase family 1 member B4 0.074 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.074 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.074 1 0.5
Echinococcus multilocularis aldo keto reductase 0.074 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Toxoplasma gondii aldose reductase, putative 0.074 1 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.074 1 0.5
Onchocerca volvulus 0.074 1 0.5
Loa Loa (eye worm) oxidoreductase 0.074 1 0.5
Loa Loa (eye worm) oxidoreductase 0.074 1 0.5
Leishmania major prostaglandin f synthase, putative 0.074 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.074 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Loa Loa (eye worm) oxidoreductase 0.074 1 0.5
Entamoeba histolytica aldose reductase, putative 0.074 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.074 1 1
Loa Loa (eye worm) oxidoreductase 0.074 1 0.5
Onchocerca volvulus 0.074 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Giardia lamblia Aldose reductase 0.074 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Onchocerca volvulus 0.074 1 0.5
Leishmania major aldo-keto reductase-like protein 0.074 1 0.5
Echinococcus granulosus aldo keto reductase 0.074 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.074 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Onchocerca volvulus 0.074 1 0.5
Onchocerca volvulus 0.074 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.074 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Giardia lamblia Aldose reductase 0.074 1 0.5
Trypanosoma cruzi aldo-keto reductase 0.074 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Schistosoma mansoni aldo-keto reductase 0.074 1 0.5
Echinococcus multilocularis aldo keto reductase 0.074 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.074 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Schistosoma mansoni aldo-keto reductase 0.074 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.074 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.074 1 0.5
Echinococcus granulosus hypothetical protein 0.074 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Mycobacterium ulcerans oxidoreductase 0.074 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.074 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.074 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.074 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.074 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.074 1 0.5
Loa Loa (eye worm) oxidoreductase 0.074 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Echinococcus granulosus aldo keto reductase 0.074 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.074 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Entamoeba histolytica aldose reductase, putative 0.074 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.074 1 1
Echinococcus multilocularis aldo keto reductase 0.074 1 1
Echinococcus granulosus aldo keto reductase 0.074 1 1
Echinococcus multilocularis aldo keto reductase 0.074 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.074 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.074 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.074 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Onchocerca volvulus 0.074 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Trypanosoma brucei prostaglandin f synthase 0.074 1 0.5
Loa Loa (eye worm) hypothetical protein 0.074 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.074 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Entamoeba histolytica aldose reductase, putative 0.074 1 0.5
Schistosoma mansoni pol-related 0.074 1 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.074 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.074 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.074 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.074 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 100 nM In vitro inhibitory activity against monoamine oxidase B (MAO-B). ChEMBL. No reference
IC50 (binding) = 100 nM In vitro inhibitory activity against monoamine oxidase B (MAO-B). ChEMBL. No reference
Ratio (binding) = 400 IC50(MAO-A)/IC50(MAO-B) ratio of the compound. ChEMBL. No reference
Ratio (binding) = 400 IC50(MAO-A)/IC50(MAO-B) ratio of the compound. 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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