Detailed information for compound 1776253

Basic information

Technical information
  • TDR Targets ID: 1776253
  • Name: (E)-4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcy clohexyl]but-3-en-2-one
  • MW: 210.313 | Formula: C13H22O2
  • H donors: 1 H acceptors: 2 LogP: 2.31 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1C[C@@H](C)[C@@H](C(C1)(C)C)/C=C/C(=O)C
  • InChi: 1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/b6-5+/t9-,11+,12+/m1/s1
  • InChiKey: FEQPLOLFLKUQNO-KQKLDACOSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethyl-cyclohexyl]but-3-en-2-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
Plasmodium falciparum enoyl-acyl carrier reductase 0.0374 0.1123 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0347 0.1024 0.1024
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0133 0.0225 0.183
Echinococcus multilocularis dihydrofolate reductase 0.0347 0.1024 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0347 0.1024 0.1024
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.0638 0.2108 0.2108
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0347 0.1024 0.1024
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0133 0.0225 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0374 0.1123 0.1123
Mycobacterium tuberculosis Iron-dependent repressor and activator IdeR 0.1877 0.6724 0.6724
Trichomonas vaginalis hypothetical protein 0.0374 0.1123 0.5
Echinococcus granulosus cytochrome c oxidase subunit 1 0.0079 0.0024 0.0236
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0133 0.0225 0.5
Mycobacterium leprae IRON-DEPENDENT REPRESSOR AND ACTIVATOR IDER 0.1877 0.6724 0.6724
Mycobacterium tuberculosis Probable cytochrome C oxidase polypeptide I CtaD (cytochrome AA3 subunit 1) 0.0079 0.0024 0.0024
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0374 0.1123 1
Mycobacterium ulcerans cytochrome C oxidase polypeptide I CtaD 0.0079 0.0024 0.0024
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0133 0.0225 0.2005
Onchocerca volvulus 0.0079 0.0024 1
Mycobacterium ulcerans transcriptional repressor SirR 0.1877 0.6724 0.6724
Mycobacterium ulcerans cytochrome C oxidase polypeptide I CtaD 0.0079 0.0024 0.0024
Plasmodium vivax cytochrome c oxidase subunit I 0.0079 0.0024 0.0215
Schistosoma mansoni cytochrome oxidase subunit 0.0079 0.0024 0.0236
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0374 0.1123 0.1123
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0133 0.0225 0.5
Schistosoma mansoni cytochrome oxidase subunit 0.0079 0.0024 0.0236
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2756 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.0347 0.1024 0.5
Wolbachia endosymbiont of Brugia malayi cytochrome c oxidase, subunit 1 0.0079 0.0024 0.0215
Mycobacterium ulcerans iron-dependent repressor and activator IdeR 0.1877 0.6724 0.6724
Echinococcus granulosus dihydrofolate reductase 0.0347 0.1024 1
Mycobacterium tuberculosis Probable transcriptional repressor SirR 0.1877 0.6724 0.6724
Treponema pallidum cation-activated repressor protein (troR) 0.1328 0.468 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0374 0.1123 0.1123
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0133 0.0225 0.2005
Mycobacterium tuberculosis Arylamine N-acetyltransferase Nat (arylamine acetylase) 0.0638 0.2108 0.2108
Brugia malayi Dihydrofolate reductase 0.0347 0.1024 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0374 0.1123 1
Schistosoma mansoni cytochrome oxidase subunit 0.0079 0.0024 0.0236
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0374 0.1123 0.726
Schistosoma mansoni dihydrofolate reductase 0.0347 0.1024 1
Schistosoma mansoni cytochrome oxidase subunit 0.0079 0.0024 0.0236
Brugia malayi dihydrofolate reductase family protein 0.0347 0.1024 0.5
Mycobacterium leprae PROBABLE CYTOCHROME C OXIDASE POLYPEPTIDE I CTAD (CYTOCHROME AA3 SUBUNIT 1) 0.0079 0.0024 0.0024
Onchocerca volvulus Cytochrome c oxidase subunit 1 homolog 0.0079 0.0024 1
Chlamydia trachomatis metal ABC transporter permease 0.0384 0.116 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0374 0.1123 1
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2756 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of porcine pancreatic lipase using para-nitrophenyl butyrate as substrate at 100 uM by ELISA ChEMBL. 23642481

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.