Detailed information for compound 1850446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.459 | Formula: C24H23N3O
  • H donors: 1 H acceptors: 2 LogP: 4.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)c1cc(OC[C@H]2CNCC2)cnc1c1ccc(cc1)C
  • InChi: 1S/C24H23N3O/c1-17-2-6-21(7-3-17)24-23(20-8-4-18(13-25)5-9-20)12-22(15-27-24)28-16-19-10-11-26-14-19/h2-9,12,15,19,26H,10-11,14,16H2,1H3/t19-/m1/s1
  • InChiKey: IQVDLEXWAPYWDT-LJQANCHMSA-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 No 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 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
Schistosoma japonicum Lysine-specific histone demethylase 1, putative 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
Brugia malayi SWIRM domain containing protein Get druggable targets OG5_130448 All targets in OG5_130448
Onchocerca volvulus 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
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 lysine-specific histone demethylase 1, putative 0.0017 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0534 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0534 1 0.5
Mycobacterium ulcerans dehydrogenase 0.0017 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0534 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0534 1 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1411 0.1411
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0017 0 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0534 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0017 0 0.5
Trypanosoma brucei protein kinase, putative 0.0534 1 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0135 0.0135
Echinococcus granulosus mitogen activated protein kinase 3 0.0534 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0534 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0017 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 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 0.0534 1 1
Mycobacterium ulcerans monoamine oxidase 0.0017 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0017 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0.1276 0.1276
Loa Loa (eye worm) hypothetical protein 0.0083 0.1276 0.1276
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0534 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0534 1 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0017 0 0.5
Mycobacterium ulcerans oxidoreductase 0.0017 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0534 1 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0024 0.0135 0.0135
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0534 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0534 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0534 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0534 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0534 1 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0534 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0017 0 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0017 0 0.5
Onchocerca volvulus 0.009 0.1411 0.5
Plasmodium vivax hypothetical protein, conserved 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.1276 0.1276
Brugia malayi SWIRM domain containing protein 0.009 0.1411 0.1411
Trichomonas vaginalis CMGC family protein kinase 0.0534 1 0.5
Plasmodium vivax hypothetical protein, conserved 0.0017 0 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0083 0.1276 0.1276
Echinococcus multilocularis mitogen activated protein kinase 3 0.0534 1 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0083 0.1276 0.1276

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) > 20 uM Cytotoxicity against human THP1 cells after 24 hrs ChEMBL. No reference
IC50 (binding) = 0.03 uM Inhibition of LSD1 (unknown origin) using histone H3 (1 to 21) K4(Me1)-biotin peptide as substrate after 30 mins by HTRF assay ChEMBL. No reference
IC50 (binding) = 1.4 uM Inhibition of LSD1 in human THP1 cells assessed as CD86 level after 24 hrs by ELISA ChEMBL. No reference
IC50 (binding) > 200 uM Inhibition of MAO-A (unknown origin) assessed as oxidative deamination of kynuramine to 4-hydroxyquinoline after 30 mins by fluorescence assay 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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