Detailed information for compound 1824654

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.805 | Formula: C22H15ClO4
  • H donors: 0 H acceptors: 1 LogP: 5.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)COc1ccc2c(c1)oc(=O)cc2Oc1ccccc1
  • InChi: 1S/C22H15ClO4/c23-16-6-4-5-15(11-16)14-25-18-9-10-19-20(12-18)27-22(24)13-21(19)26-17-7-2-1-3-8-17/h1-13H,14H2
  • InChiKey: WNZLLAFVGGSZKB-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 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 538 aa 21.0 %
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 %
Onchocerca volvulus Mitochondrial fission process protein 1 homolog Monoamine oxidase B   520 aa 469 aa 22.0 %
Dictyostelium discoideum amine oxidase Monoamine oxidase B   520 aa 489 aa 29.0 %
Dictyostelium discoideum hypothetical protein Monoamine oxidase B   520 aa 539 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis serine:threonine protein kinase N2 0.0073 0.026 0.026
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Schistosoma mansoni serine/threonine protein kinase 0.047 1 1
Entamoeba histolytica protein kinase, putative 0.0073 0.026 0.5
Echinococcus granulosus NDR protein kinase 0.0073 0.026 0.026
Echinococcus granulosus protein kinase c iota type 0.0124 0.152 0.152
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0073 0.026 0.026
Loa Loa (eye worm) hypothetical protein 0.0387 0.7957 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.0073 0.026 0.0327
Schistosoma mansoni atypical protein kinase C 0.0124 0.152 0.152
Entamoeba histolytica protein kinase, putative 0.0073 0.026 0.5
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Brugia malayi protein kinase C II. 0.0135 0.1782 0.1903
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0336 0.6697 0.6697
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0073 0.026 0.026
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0135 0.1782 0.2239
Echinococcus multilocularis serine:threonine protein kinase 38 0.0073 0.026 0.026
Loa Loa (eye worm) AGC/AKT protein kinase 0.0073 0.026 0.0327
Loa Loa (eye worm) AGC/PKN protein kinase 0.0073 0.026 0.0327
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 0.7262 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0333 0.6644 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.026 0.0327
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0073 0.026 0.026
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Schistosoma mansoni serine/threonine protein kinase 0.0073 0.026 0.026
Schistosoma mansoni serine/threonine protein kinase 0.0135 0.1782 0.1782
Brugia malayi Protein kinase c protein 2 0.0399 0.8257 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.047 1 1
Schistosoma mansoni serine/threonine protein kinase 0.047 1 1
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Toxoplasma gondii AGC kinase 0.0073 0.026 0.5
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0073 0.026 0.026
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0073 0.026 0.0327
Echinococcus multilocularis RNA directed DNA polymerase 0.0336 0.6697 0.6697
Schistosoma mansoni serine/threonine kinase 0.0073 0.026 0.026
Echinococcus granulosus serine:threonine protein kinase N2 0.0073 0.026 0.026
Echinococcus multilocularis serine threonine protein kinase 0.0419 0.874 0.874
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0073 0.026 0.0327
Loa Loa (eye worm) hypothetical protein 0.0336 0.6697 0.8417
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0073 0.026 0.0327
Entamoeba histolytica protein kinase, putative 0.0073 0.026 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.0073 0.026 0.5
Entamoeba histolytica protein kinase, putative 0.0073 0.026 0.5
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0073 0.026 0.026
Echinococcus multilocularis serine:threonine protein kinase N2 0.0073 0.026 0.026
Echinococcus granulosus RNA directed DNA polymerase 0.0336 0.6697 0.6697
Schistosoma mansoni serine/threonine protein kinase 0.0073 0.026 0.026
Onchocerca volvulus 0.0062 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0348 0.6997 0.8794
Schistosoma mansoni serine/threonine protein kinase 0.0073 0.026 0.026
Schistosoma mansoni serine/threonine protein kinase 0.0073 0.026 0.026
Echinococcus multilocularis protein kinase c epsilon type 0.0135 0.1782 0.1782
Trichomonas vaginalis AGC family protein kinase 0.0073 0.026 1
Echinococcus granulosus protein kinase c epsilon type 0.0135 0.1782 0.1782
Echinococcus granulosus protein kinase C gamma type 0.0419 0.874 0.874
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 0.7262 0.5
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0073 0.026 0.026
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0073 0.026 0.0327
Echinococcus multilocularis protein kinase c iota type 0.0124 0.152 0.152

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.39 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) = 5.39 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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