Detailed information for compound 430597

Basic information

Technical information
  • TDR Targets ID: 430597
  • Name: (1E,4E)-1-(cyclohexylamino)-1-methylsulfanyl- 5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-d ien-3-one
  • MW: 347.558 | Formula: C21H33NOS
  • H donors: 1 H acceptors: 1 LogP: 6.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS/C(=C/C(=O)/C=C/C1=C(C)CCCC1(C)C)/NC1CCCCC1
  • InChi: 1S/C21H33NOS/c1-16-9-8-14-21(2,3)19(16)13-12-18(23)15-20(24-4)22-17-10-6-5-7-11-17/h12-13,15,17,22H,5-11,14H2,1-4H3/b13-12+,20-15+
  • InChiKey: VSDZFGRAWVHDBG-PAIIRMBHSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (1E,4E)-1-(cyclohexylamino)-1-(methylthio)-5-(2,6,6-trimethyl-1-cyclohexenyl)-3-penta-1,4-dienone
  • (1E,4E)-1-(cyclohexylamino)-1-(methylthio)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
  • (1E,4E)-1-(cyclohexylamino)-1-methylsulfanyl-5-(2,6,6-trimethyl-1-cyclohexenyl)penta-1,4-dien-3-one
  • (1E,4E)-1-(cyclohexylamino)-1-(methylthio)-5-(2,6,6-trimethyl-1-cyclohexenyl)penta-1,4-dien-3-one

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) lipase 0.0575 0.3013 0.2832
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0575 0.3013 0.2832
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0188 0.0252 0.5
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0188 0.0252 0.5
Trichomonas vaginalis lipase containing protein, putative 0.0575 0.3013 0.5
Mycobacterium ulcerans amidase 0.0188 0.0252 1
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0575 0.3013 0.2832
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0188 0.0252 1
Trypanosoma cruzi hypothetical protein, conserved 0.0575 0.3013 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1557 1 1
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0188 0.0252 0.5
Loa Loa (eye worm) hypothetical protein 0.1557 1 1
Brugia malayi Lipase family protein 0.0575 0.3013 0.2832
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0188 0.0252 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1557 1 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0188 0.0252 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0188 0.0252 0.5
Schistosoma mansoni amidase 0.1557 1 1
Mycobacterium ulcerans amidase 0.0188 0.0252 1
Onchocerca volvulus 0.0575 0.3013 0.5
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0188 0.0252 0.5
Mycobacterium ulcerans amidase 0.0188 0.0252 1
Schistosoma mansoni fatty-acid amide hydrolase 0.1557 1 1
Trypanosoma brucei lipase domain protein, putative 0.0575 0.3013 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.1557 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0575 0.3013 1
Trichomonas vaginalis lipase containing protein, putative 0.0575 0.3013 0.5
Trypanosoma brucei lipase domain protein, putative 0.0575 0.3013 1
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0188 0.0252 1
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0188 0.0252 1
Mycobacterium ulcerans amidase 0.0188 0.0252 1
Mycobacterium ulcerans peptide amidase, GatA 0.0188 0.0252 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0188 0.0252 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.1557 1 1
Leishmania major hypothetical protein, conserved 0.0575 0.3013 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0188 0.0252 0.5
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0188 0.0252 1
Mycobacterium ulcerans amidase 0.0188 0.0252 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) 0 Inhibition of Leishmania donovani HOM/IN/80/DD8 in hamster at 50 mg/kg after 28 days ChEMBL. 17178176
Inhibition (functional) = 46 % Inhibition of Leishmania donovani HOM/IN/80/DD8 in hamster at 50 mg/kg ,ip after 7 days ChEMBL. 17178176
Inhibition (functional) = 46 % Inhibition of Leishmania donovani HOM/IN/80/DD8 in hamster at 50 mg/kg ,ip after 7 days ChEMBL. 17178176

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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