Detailed information for compound 2169957

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.167 | Formula: C23H25ClN4O2
  • H donors: 3 H acceptors: 2 LogP: 2.88 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 0
  • SMILES: O=C(Cn1cccc1C(=O)Nc1ccc(cc1)[C@@H]1C[C@H]1N)NCc1ccccc1.Cl
  • InChi: InChI=1S/C23H24N4O2.ClH/c24-20-13-19(20)17-8-10-18(11-9-17)26-23(29)21-7-4-12-27(21)15-22(28)25-14-16-5-2-1-3-6-16;/h1-12,19-20H,13-15,24H2,(H,25,28)(H,26,29);1H/t19-,20+;/m0./s1
  • InChiKey: FPWKKDCAUSPFCL-CMXBXVFLSA-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 No references
Homo sapiens REST corepressor 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Lysine-specific histone demethylase 1 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
Onchocerca volvulus Get druggable targets OG5_130448 All targets in OG5_130448
Brugia malayi SWIRM domain containing protein 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical 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
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 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
Echinococcus granulosus lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0.3809 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0017 0.0494 0.1295
Chlamydia trachomatis protoporphyrinogen oxidase 0.0017 0.0494 0.5
Entamoeba histolytica SWIRM domain protein 0.0007 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0017 0.0494 0.1295
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0.0494 0.5
Schistosoma mansoni amine oxidase 0.0017 0.0494 0.1295
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0017 0.0494 1
Mycobacterium ulcerans oxidoreductase 0.0017 0.0494 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0017 0.0494 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0017 0.0494 0.1295
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0083 0.3809 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0083 0.3809 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0017 0.0494 0.5
Echinococcus multilocularis 0.0017 0.0494 0.1295
Brugia malayi amine oxidase, flavin-containing family protein 0.0024 0.0846 0.0871
Loa Loa (eye worm) hypothetical protein 0.0017 0.0494 0.0493
Brugia malayi Myb-like DNA-binding domain containing protein 0.02 0.9706 1
Loa Loa (eye worm) hypothetical protein 0.009 0.4161 0.4161
Loa Loa (eye worm) hypothetical protein 0.0083 0.3809 0.3809
Toxoplasma gondii histone lysine-specific demethylase 0.0017 0.0494 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0017 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0846 0.0845
Plasmodium vivax hypothetical protein, conserved 0.0017 0.0494 0.5
Leishmania major UDP-galactopyranose mutase 0.0017 0.0494 0.5
Entamoeba histolytica SWIRM domain protein 0.0007 0 0.5
Mycobacterium ulcerans dehydrogenase 0.0017 0.0494 0.5
Brugia malayi hypothetical protein 0.0017 0.0494 0.0508
Mycobacterium tuberculosis Conserved hypothetical protein 0.0017 0.0494 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0017 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0494 0.0493
Brugia malayi SWIRM domain containing protein 0.009 0.4161 0.4287
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0017 0.0494 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0017 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.02 0.9706 0.9706
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0017 0.0494 0.5
Giardia lamblia hypothetical protein 0.0007 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0017 0.0494 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0017 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.3809 0.3809
Plasmodium falciparum protoporphyrinogen oxidase 0.0017 0.0494 0.5
Mycobacterium ulcerans monoamine oxidase 0.0017 0.0494 0.5
Plasmodium vivax hypothetical protein, conserved 0.0017 0.0494 0.5
Schistosoma mansoni amine oxidase 0.0017 0.0494 0.1295
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0.0494 0.5
Entamoeba histolytica hypothetical protein 0.0007 0 0.5
Onchocerca volvulus CoRest homolog 0.0206 1 1

Activities

Activity type Activity value Assay description Source Reference
FC (binding) <= 4 Inhibition of LSD1 in human NB4 cells assessed as induction of ITGAM mRNA expression at IC50 after 24 hrs by quantitative RT-PCR analysis relative to vehicle-treated control ChEMBL. No reference
FC (binding) <= 6 Inhibition of LSD1 in human NB4 cells assessed as induction of GFI-1b mRNA expression at IC50 after 24 hrs by quantitative RT-PCR analysis relative to vehicle-treated control ChEMBL. No reference
IC50 (binding) = 0.155 uM Inhibition of human recombinant LSD1/CoREST protein expressed in Escherichia coli using monomethylated H3-K4 peptide (21 amino acids) as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by HRP-coupled Ultrared detection system-based fluorescence analysis 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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