Detailed information for compound 2138994

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.151 | Formula: C24H24ClN3O3
  • H donors: 3 H acceptors: 2 LogP: 3.94 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 0
  • SMILES: O=C(Nc1cccc(c1)C(=O)Nc1ccc(cc1)[C@@H]1C[C@H]1N)OCc1ccccc1.Cl
  • InChi: InChI=1S/C24H23N3O3.ClH/c25-22-14-21(22)17-9-11-19(12-10-17)26-23(28)18-7-4-8-20(13-18)27-24(29)30-15-16-5-2-1-3-6-16;/h1-13,21-22H,14-15,25H2,(H,26,28)(H,27,29);1H/t21-,22+;/m0./s1
  • InChiKey: PZTIUYOSLCGXHH-UMIAIAFLSA-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 REST corepressor 1 References
Homo sapiens monoamine oxidase A References
Homo sapiens lysine (K)-specific demethylase 1B 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131236 All targets in OG5_131236
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141013 All targets in OG5_141013
Brugia malayi amine oxidase, flavin-containing family protein Get druggable targets OG5_131236 All targets in OG5_131236
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141013 All targets in OG5_141013
Candida albicans likely Flavin containing amine oxidoreductase Get druggable targets OG5_131236 All targets in OG5_131236
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131236 All targets in OG5_131236
Candida albicans likely Flavin containing amine oxidoreductase Get druggable targets OG5_131236 All targets in OG5_131236
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
Onchocerca volvulus CoRest homolog Get druggable targets OG5_141013 All targets in OG5_141013
Brugia malayi Myb-like DNA-binding domain containing protein Get druggable targets OG5_141013 All targets in OG5_141013
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 A 527 aa 474 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0042 0.0952 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0042 0.0952 1
Leishmania major UDP-galactopyranose mutase 0.0042 0.0952 1
Onchocerca volvulus CoRest homolog 0.0206 0.5404 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0.0952 1
Schistosoma mansoni amine oxidase 0.0042 0.0952 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0375 1 1
Schistosoma mansoni amine oxidase 0.0042 0.0952 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0.0952 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0042 0.0952 1
Loa Loa (eye worm) hypothetical protein 0.02 0.5245 0.9643
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0952 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0.0952 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0042 0.0952 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0125 0.3202 0.524
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0.0952 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.5404 1
Brugia malayi Myb-like DNA-binding domain containing protein 0.02 0.5245 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.3202 0.5053
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0333 0.8858 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0042 0.0952 1
Trypanosoma brucei CW-type Zinc Finger, putative 0.0007 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0952 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0042 0.0952 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0042 0.0952 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.3392 0.548
Toxoplasma gondii histone lysine-specific demethylase 0.0042 0.0952 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0042 0.0952 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0042 0.0952 1
Echinococcus multilocularis 0.0042 0.0952 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0042 0.0952 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0042 0.0952 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0042 0.0952 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.025 uM Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay ChEMBL. 26702542
IC50 (binding) = 0.0426 uM Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence-based microplate reader analysis ChEMBL. 26702542
IC50 (binding) = 11.6 uM Inhibition of KDM1B (unknown origin) ChEMBL. 26702542
IC50 (binding) > 100 uM Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay ChEMBL. 26702542

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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