Detailed information for compound 2134660

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.114 | Formula: C20H19ClN2O2
  • H donors: 2 H acceptors: 1 LogP: 3.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 0
  • SMILES: O=C(c1ccc(cc1)c1ccoc1)Nc1ccc(cc1)[C@@H]1C[C@H]1N.Cl
  • InChi: InChI=1S/C20H18N2O2.ClH/c21-19-11-18(19)14-5-7-17(8-6-14)22-20(23)15-3-1-13(2-4-15)16-9-10-24-12-16;/h1-10,12,18-19H,11,21H2,(H,22,23);1H/t18-,19+;/m0./s1
  • InChiKey: GZSICQXFYSJPMJ-GRTNUQQKSA-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 lysine (K)-specific demethylase 1A References
Homo sapiens REST corepressor 1 References
Homo sapiens monoamine oxidase A References
Homo sapiens monoamine oxidase B References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Echinococcus multilocularis lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141013 All targets in OG5_141013
Brugia malayi SWIRM domain containing protein Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma japonicum ko:K00540 amine oxidase (flavin containing) domain 2 [EC:1.-.-.-], putative Get druggable targets OG5_130448 All targets in OG5_130448
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma japonicum Lysine-specific histone demethylase 1, putative Get druggable targets OG5_130448 All targets in OG5_130448
Onchocerca volvulus Get druggable targets OG5_130448 All targets in OG5_130448
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_130448 All targets in OG5_130448
Schistosoma mansoni Lysine-specific histone demethylase 1 Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141013 All targets in OG5_141013
Echinococcus granulosus lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
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 %
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
Echinococcus multilocularis 0.0067 0.083 0.4775
Brugia malayi hypothetical protein 0.0067 0.083 0.3122
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0133 0.1738 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0074 0.0926 0.3485
Loa Loa (eye worm) hypothetical protein 0.0133 0.1738 0.6346
Brugia malayi SWIRM domain containing protein 0.014 0.1834 0.6901
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0667 0.9074 1
Loa Loa (eye worm) hypothetical protein 0.02 0.2658 0.9706
Onchocerca volvulus CoRest homolog 0.0206 0.2738 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.2738 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0067 0.083 0.4775
Plasmodium falciparum protoporphyrinogen oxidase 0.0067 0.083 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0067 0.083 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0067 0.083 0.4775
Loa Loa (eye worm) hypothetical protein 0.0067 0.083 0.303
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0067 0.083 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0067 0.083 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0734 1 1
Toxoplasma gondii histone lysine-specific demethylase 0.0067 0.083 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.1738 0.6346
Echinococcus multilocularis protoporphyrinogen oxidase 0.0067 0.083 0.4775
Schistosoma mansoni amine oxidase 0.0067 0.083 0.4775
Schistosoma mansoni amine oxidase 0.0067 0.083 0.4775
Brugia malayi Myb-like DNA-binding domain containing protein 0.02 0.2658 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0067 0.083 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0133 0.1738 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0067 0.083 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0067 0.083 0.5
Plasmodium vivax hypothetical protein, conserved 0.0067 0.083 0.5
Plasmodium vivax hypothetical protein, conserved 0.0067 0.083 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0067 0.083 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0133 0.1738 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0926 0.3382
Leishmania major UDP-galactopyranose mutase 0.0067 0.083 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0067 0.083 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.083 0.303
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0067 0.083 0.5
Loa Loa (eye worm) hypothetical protein 0.014 0.1834 0.6698

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0225 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) = 0.04 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) = 0.087 uM Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay ChEMBL. 26702542
IC50 (binding) = 51 uM Inhibition of KDM1B (unknown origin) 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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