Detailed information for compound 1818642

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 270.283 | Formula: C15H14N2O3
  • H donors: 3 H acceptors: 3 LogP: 2.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C(=O)N/N=C(/c1ccccc1O)\C
  • InChi: 1S/C15H14N2O3/c1-10(13-4-2-3-5-14(13)19)16-17-15(20)11-6-8-12(18)9-7-11/h2-9,18-19H,1H3,(H,17,20)/b16-10+
  • InChiKey: LVGDDYSLMCRYJE-MHWRWJLKSA-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 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis lysine specific histone demethylase 1A 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_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
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
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_130448 All targets in OG5_130448
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
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0017 0 0.5
Mycobacterium ulcerans dehydrogenase 0.0017 0 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0165 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0165 1 1
Trypanosoma brucei protein kinase, putative 0.0165 1 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0017 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0165 1 1
Brugia malayi SWIRM domain containing protein 0.009 0.4923 0.4923
Brugia malayi amine oxidase, flavin-containing family protein 0.0024 0.0473 0.0473
Plasmodium vivax hypothetical protein, conserved 0.0017 0 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0017 0 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0165 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0165 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0.4451 0.4451
Plasmodium falciparum protoporphyrinogen oxidase 0.0017 0 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0017 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0165 1 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0083 0.4451 0.4451
Loa Loa (eye worm) hypothetical protein 0.009 0.4923 0.4923
Loa Loa (eye worm) hypothetical protein 0.0083 0.4451 0.4451
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0017 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0165 1 1
Mycobacterium ulcerans monoamine oxidase 0.0017 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0017 0 0.5
Onchocerca volvulus 0.009 0.4923 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0165 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.4451 0.4451
Mycobacterium tuberculosis Possible oxidoreductase 0.0017 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0165 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0017 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0017 0 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0083 0.4451 0.4451
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0165 1 1
Plasmodium vivax hypothetical protein, conserved 0.0017 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0017 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0165 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0473 0.0473
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0165 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0165 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0165 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0165 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0165 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0165 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0165 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 291 nM BindingDB_Patents: Inhibitor Screening Assay. The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm. ChEMBL. No reference
IC50 (binding) = 291 nM BindingDB_Patents: Inhibitor Screening Assay. The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm. ChEMBL. No reference
IC50 (binding) = 0.291 uM Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis ChEMBL. 24237195
IC50 (functional) = 0.971 uM Growth inhibition of human T47D cells after 96 hrs by ATPlite luminescence assay ChEMBL. 24237195

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24237195

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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