Detailed information for compound 1818182

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.058 | Formula: C14H10BrCl2N3O2
  • H donors: 2 H acceptors: 3 LogP: 3.91 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)/C(=N\NC(=O)c1cnc(c(c1)Br)Cl)/C)O
  • InChi: 1S/C14H10BrCl2N3O2/c1-7(10-5-9(16)2-3-12(10)21)19-20-14(22)8-4-11(15)13(17)18-6-8/h2-6,21H,1H3,(H,20,22)/b19-7-
  • InChiKey: MRKSYAHICZALKL-GXHLCREISA-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
Schistosoma japonicum Lysine-specific histone demethylase 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
Brugia malayi SWIRM domain containing 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
Schistosoma mansoni Lysine-specific histone demethylase 1 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
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
Onchocerca volvulus 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
Brugia malayi amine oxidase, flavin-containing family protein 0.0024 0.096 0.096
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.904 0.904
Plasmodium vivax hypothetical protein, conserved 0.0017 0 0.5
Leishmania major UDP-galactopyranose mutase 0.0017 0 0.5
Mycobacterium ulcerans monoamine oxidase 0.0017 0 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0017 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0017 0 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0017 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.904 0.904
Mycobacterium ulcerans dehydrogenase 0.0017 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0017 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0017 0 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0017 0 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0083 0.904 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0.904 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0017 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0017 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0017 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.096 0.096
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0017 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0017 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0 0.5
Mycobacterium ulcerans oxidoreductase 0.0017 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0083 0.904 1
Onchocerca volvulus 0.009 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.27 uM Growth inhibition of human T47D cells after 96 hrs by ATPlite luminescence assay ChEMBL. 24237195
IC50 (binding) > 3 uM Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis 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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