Detailed information for compound 1824677

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.746 | Formula: C18H13ClO4
  • H donors: 0 H acceptors: 2 LogP: 3.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)COc1ccc2c(c1)oc(=O)cc2C(=O)C
  • InChi: 1S/C18H13ClO4/c1-11(20)16-9-18(21)23-17-8-14(5-6-15(16)17)22-10-12-3-2-4-13(19)7-12/h2-9H,10H2,1H3
  • InChiKey: RESBUGNNNRVTOF-UHFFFAOYSA-N  

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 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 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

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 %
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 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0816 0.9326 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0816 0.9326 0.9122
Mycobacterium ulcerans ATPase 0.0515 0.4742 1
Trypanosoma cruzi Valosin-containing protein, putative 0.0816 0.9326 0.5
Loa Loa (eye worm) hypothetical protein 0.0504 0.4584 1
Giardia lamblia AAA family ATPase 0.0515 0.4742 0.5
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0816 0.9326 0.5
Brugia malayi vesicle-fusing ATPase 0.0504 0.4584 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.086 1 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.086 1 1
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0816 0.9326 0.5
Trypanosoma brucei Valosin-containing protein 0.0816 0.9326 0.5
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.086 1 0.5
Trichomonas vaginalis spermatogenesis associated factor, putative 0.086 1 1
Brugia malayi valosin containing protein 0.0504 0.4584 1
Toxoplasma gondii cell division protein CDC48AP 0.0515 0.4742 0.0000097958
Toxoplasma gondii cell division protein CDC48CY 0.086 1 1
Entamoeba histolytica cdc48-like protein, putative 0.0816 0.9326 0.5
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0816 0.9326 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0515 0.4742 1
Loa Loa (eye worm) vesicle-fusing ATPase 0.0504 0.4584 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.4 Inhibition of Sprague-Dawley rat MAO-B using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry ChEMBL. 24231308
IC50 (binding) = 7.4 Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method ChEMBL. 25462230
Inhibition (binding) = 0 % Inhibition of Sprague-Dawley rat MAO-A using Kynuramine as substrate assessed as formation of 4-hydroxyquinoline at 10 uM preincubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry ChEMBL. 24231308

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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