Detailed information for compound 2018383

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.251 | Formula: C19H17Cl2N
  • H donors: 1 H acceptors: 0 LogP: 5.2 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)[C@H]1C[C@@]1(N)c1ccc2c(c1)cccc2.Cl
  • InChi: 1S/C19H16ClN.ClH/c20-17-7-3-6-15(11-17)18-12-19(18,21)16-9-8-13-4-1-2-5-14(13)10-16;/h1-11,18H,12,21H2;1H/t18-,19-;/m1./s1
  • InChiKey: ZQCCZNHKBBIRRW-STYNFMPRSA-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 REST corepressor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Myb-like DNA-binding domain containing protein Get druggable targets OG5_141013 All targets in OG5_141013
Onchocerca volvulus CoRest homolog Get druggable targets OG5_141013 All targets in OG5_141013
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_141013 All targets in OG5_141013
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 Myb-like DNA-binding domain containing protein 0.02 0.9708 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.047 0.047
Onchocerca volvulus CoRest homolog 0.0206 1 1
Schistosoma mansoni cystatin B 0.0015 0.047 1
Echinococcus granulosus Cystatin B Stefin B 0.0015 0.047 1
Echinococcus multilocularis proteinase inhibitor I25, cystatin 0.0015 0.047 1
Schistosoma mansoni hypothetical protein 0.0015 0.047 1
Loa Loa (eye worm) cystatin-type cysteine proteinase inhibitor CPI-1 0.0015 0.047 0.047
Loa Loa (eye worm) cystatin 0.0015 0.047 0.047
Trichomonas vaginalis Clan IH, family I25, phytocystatin-like peptidase inhibitor 0.0015 0.047 0.5
Echinococcus granulosus proteinase inhibitor I25 cystatin 0.0015 0.047 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.047 0.047
Loa Loa (eye worm) cysteine protease inhibitor 0.0015 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.02 0.9708 0.9708
Echinococcus multilocularis Cystatin B (Stefin B) 0.0015 0.047 1
Schistosoma mansoni hypothetical protein 0.0015 0.047 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.158 uM Inhibition of human recombinant KDM1A/CoREST complex expressed in Escherichia coli using mono-methylated H3-K4 peptide containing 21 amino acids as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by fluorescence assay ChEMBL. 25585008

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

1 literature reference was collected for this gene.

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