Detailed information for compound 1236439

Basic information

Technical information
  • TDR Targets ID: 1236439
  • Name: ethyl 4-[[(4-bromophenyl)sulfonyl-[(4-chlorop henyl)methyl]amino]methyl]cyclohexane-1-carbo xylate
  • MW: 528.887 | Formula: C23H27BrClNO4S
  • H donors: 0 H acceptors: 3 LogP: 5.57 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)C1CCC(CC1)CN(S(=O)(=O)c1ccc(cc1)Br)Cc1ccc(cc1)Cl
  • InChi: 1S/C23H27BrClNO4S/c1-2-30-23(27)19-7-3-17(4-8-19)15-26(16-18-5-11-21(25)12-6-18)31(28,29)22-13-9-20(24)10-14-22/h5-6,9-14,17,19H,2-4,7-8,15-16H2,1H3
  • InChiKey: FTVSOCVAKVCTBB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-1-cyclohexanecarboxylic acid ethyl ester
  • 4-[[(4-bromophenyl)sulfonyl-(4-chlorobenzyl)amino]methyl]cyclohexane-1-carboxylic acid ethyl ester
  • EU-0096768
  • K784-4115
  • NCGC00139869-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Entamoeba histolytica kinesin, putative 0.006 0 0.5
Plasmodium vivax kinesin-5 0.006 0 0.5
Brugia malayi Kinesin motor domain containing protein 0.006 0 0.5
Giardia lamblia Kinesin-5 0.006 0 0.5
Schistosoma mansoni hypothetical protein 0.0402 0.8507 1
Toxoplasma gondii kinesin motor domain-containing protein 0.006 0 0.5
Plasmodium falciparum kinesin-5 0.006 0 0.5
Echinococcus multilocularis kinesin family 1 0.0462 1 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.006 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.02 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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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