Detailed information for compound 1396086

Basic information

Technical information
  • TDR Targets ID: 1396086
  • Name: 2-(benzoyl)-4,6-dichloro-5,5-dimethylcyclohex ane-1,3-dione
  • MW: 313.176 | Formula: C15H14Cl2O3
  • H donors: 0 H acceptors: 3 LogP: 3.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClC1C(=O)C(C(=O)C(C1(C)C)Cl)C(=O)c1ccccc1
  • InChi: 1S/C15H14Cl2O3/c1-15(2)13(16)11(19)9(12(20)14(15)17)10(18)8-6-4-3-5-7-8/h3-7,9,13-14H,1-2H3
  • InChiKey: NZERTSNECSBYNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(benzoyl)-4,6-dichloro-5,5-dimethyl-cyclohexane-1,3-dione
  • 4,6-dichloro-5,5-dimethyl-2-(oxo-phenylmethyl)cyclohexane-1,3-dione
  • 2-(benzoyl)-4,6-dichloro-5,5-dimethyl-cyclohexane-1,3-quinone
  • 4,6-dichloro-5,5-dimethyl-2-phenylcarbonyl-cyclohexane-1,3-dione
  • 2-benzoyl-4,6-dichloro-5,5-dimethyl-1,3-cyclohexanedione
  • MLS001008499
  • SMR000495874

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog 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) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
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
Leishmania major DNA polymerase eta, putative 0.0042 0.0303 0.2601
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.228 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0153 0.5107 0.6267
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0062 0.1164 0.1164
Echinococcus granulosus transcription factor Dp 1 0.0036 0.0037 0.0161
Schistosoma mansoni DNA polymerase eta 0.0042 0.0303 0.0303
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0153 0.5107 1
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0153 0.5107 1
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.228 1
Echinococcus granulosus dna polymerase eta 0.0042 0.0303 0.1328
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.815 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0062 0.1164 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.173 0.173
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0062 0.1164 1
Brugia malayi ImpB/MucB/SamB family protein 0.0042 0.0303 0.0303
Echinococcus multilocularis transcription factor Dp 1 0.0036 0.0037 0.0161
Mycobacterium ulcerans putative regulatory protein 0.0153 0.5107 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0303 0.0303
Brugia malayi Ets-domain containing protein 0.0087 0.228 0.228
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0153 0.5107 0.6267
Trypanosoma cruzi DNA polymerase eta, putative 0.0042 0.0303 0.2601
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0062 0.1164 0.1164
Schistosoma mansoni gabp alpha 0.0087 0.228 0.228
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0062 0.1164 0.1164
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0153 0.5107 0.6267
Echinococcus multilocularis dna polymerase eta 0.0042 0.0303 0.1328
Brugia malayi Ets-domain containing protein 0.0087 0.228 0.228
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0062 0.1164 1
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0153 0.5107 0.6267
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0062 0.1164 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0062 0.1164 0.5105
Mycobacterium ulcerans two component transcriptional regulator 0.0153 0.5107 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0062 0.1164 0.5105
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0062 0.1164 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0042 0.0303 0.2601
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0153 0.5107 0.6267
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0153 0.5107 1
Mycobacterium ulcerans hypothetical protein 0.0153 0.5107 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.228 0.228
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0153 0.5107 0.6267

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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