Detailed information for compound 2102885

Basic information

Technical information
  • TDR Targets ID: 2102885
  • Name: SR-01000639174-1
  • MW: 315.758 | Formula: C15H14ClN5O
  • H donors: 3 H acceptors: 2 LogP: 3.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nnc([nH]1)NCc1c(Cl)cccc1Oc1ccccc1
  • InChi: 1S/C15H14ClN5O/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21)
  • InChiKey: KRCUOVZXEJFNAE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Maybridge3_001294
  • CD 11612
  • IDI1_012681
  • Oprea1_351744
  • ZINC00142806

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens REST corepressor 1 Starlite/ChEMBL References
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
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 Lysine-specific histone demethylase 1, putative Get druggable targets OG5_130448 All targets in OG5_130448
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
Onchocerca volvulus CoRest homolog Get druggable targets OG5_141013 All targets in OG5_141013
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
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 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0083 0.3809 1
Echinococcus multilocularis 0.0017 0.0494 0.1295
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0017 0.0494 0.5
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
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
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0.0494 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0017 0.0494 0.1295
Schistosoma mansoni amine oxidase 0.0017 0.0494 0.1295
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0017 0.0494 1
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
Entamoeba histolytica SWIRM domain protein 0.0007 0 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0017 0.0494 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0017 0.0494 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0017 0.0494 0.5
Mycobacterium ulcerans monoamine oxidase 0.0017 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.3809 0.3809
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 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
Onchocerca volvulus CoRest homolog 0.0206 1 1
Entamoeba histolytica hypothetical protein 0.0007 0 0.5
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
Loa Loa (eye worm) hypothetical protein 0.0017 0.0494 0.0493
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0017 0.0494 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0017 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.02 0.9706 0.9706
Plasmodium vivax lysine-specific histone demethylase 1, putative 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
Leishmania major UDP-galactopyranose mutase 0.0017 0.0494 0.5
Plasmodium vivax hypothetical protein, conserved 0.0017 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0846 0.0845
Brugia malayi hypothetical protein 0.0017 0.0494 0.0508
Mycobacterium ulcerans dehydrogenase 0.0017 0.0494 0.5
Entamoeba histolytica SWIRM domain protein 0.0007 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0017 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.3809 0.3809
Loa Loa (eye worm) hypothetical protein 0.009 0.4161 0.4161
Toxoplasma gondii histone lysine-specific demethylase 0.0017 0.0494 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0017 0.0494 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 15.1 % Inhibition of recombinant LSD1/CoREST (unknown origin) assessed as residual activity at 10 uM incubated for 30 mins to 4 hrs by fluorescence based assay relative to control ChEMBL. 25580204
Activity (binding) = 0.96 molar ratio Binding affinity to LSD1 (unknown origin) assessed as molar ratio for binding by nanoisothermal titration calorimetric method ChEMBL. 25580204
IC50 (binding) = 1.19 uM Inhibition of recombinant LSD1/CoREST (unknown origin) assessed as residual activity for 30 mins to 4 hrs by fluorescence based assay relative to control ChEMBL. 25580204
IC50 (functional) = 12 uM Cytotoxicity against human MDA-MB-231 cells assessed as cell viability incubated for 48 to 72 hrs by MTS method ChEMBL. 25580204
IC50 (functional) = 74 uM Cytotoxicity against human PC3 cells assessed as cell viability incubated for 48 to 72 hrs by MTS method ChEMBL. 25580204
IC50 (binding) > 100 uM Inhibition of MAOA (unknown origin) by luminiscent assay ChEMBL. 25580204
IC50 (binding) > 100 uM Inhibition of MAOB (unknown origin) by luminiscent assay ChEMBL. 25580204
Ka (binding) = 48.89 nM Binding affinity to LSD1 (unknown origin) by nanoisothermal titration calorimetric method ChEMBL. 25580204
Ki (binding) = 2.2 uM Competitive inhibition of LSD1 (unknown origin) incubated for 30 mins using H3K4me2 substrate by fluorescence based assay ChEMBL. 25580204
Vmax (binding) = 30.62 U/min Competitive inhibition of LSD1 (unknown origin) assessed as enzymatic Vmax incubated for 30 mins using H3K4me2 substrate by fluorescence based assay ChEMBL. 25580204

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25580204

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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