Detailed information for compound 1636123

Basic information

Technical information
  • TDR Targets ID: 1636123
  • Name: 5-hepta-1,3-dienyl-2,3-dihydroxy-6-(hydroxyme thyl)cyclohexan-1-one
  • MW: 254.322 | Formula: C14H22O4
  • H donors: 3 H acceptors: 4 LogP: 1.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC/C=C/C=C/C1CC(O)C(C(=O)C1CO)O
  • InChi: 1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,10-12,14-16,18H,2-3,8-9H2,1H3/b5-4+,7-6+
  • InChiKey: MPOXQBRZHHNMER-YTXTXJHMSA-N  

Network

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Synonyms

  • 5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one
  • 5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)-1-cyclohexanone
  • 5-hepta-1,3-dienyl-2,3-dihydroxy-6-(hydroxymethyl)-1-cyclohexanone
  • 5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-methylol-cyclohexan-1-one
  • 5-hepta-1,3-dienyl-2,3-dihydroxy-6-methylol-cyclohexan-1-one
  • NSC246119
  • PALITANTIN
  • NCI60_001968

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 vivax 70 kDa peptidylprolyl isomerase, putative 0.0835 1 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0835 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.056 0.056
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0835 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0835 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0835 1 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0835 1 1
Loa Loa (eye worm) hypothetical protein 0.072 0.8159 0.8159
Echinococcus multilocularis fk506 binding protein 0.0835 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0835 1 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.056 0.056
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0835 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.056 0.056
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0835 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.056 0.056
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0835 1 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0835 1 0.5
Schistosoma mansoni immunophilin 0.0835 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0835 1 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0835 1 0.5
Schistosoma mansoni immunophilin 0.0835 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.072 0.8159 0.805
Leishmania major peptidylprolyl isomerase-like protein 0.0835 1 0.5
Trichomonas vaginalis immunophilin, putative 0.0835 1 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0835 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0835 1 0.5
Leishmania major fk506-binding protein 1-like protein 0.0835 1 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0835 1 0.5
Schistosoma mansoni immunophilin 0.072 0.8159 0.805
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0835 1 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0835 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.056 0.056
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0835 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0835 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.072 0.8159 0.805
Loa Loa (eye worm) FKBP5 protein 0.0835 1 1
Loa Loa (eye worm) amino acid permease 0.0246 0.056 0.056
Loa Loa (eye worm) hypothetical protein 0.0246 0.056 0.056
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0835 1 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0835 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0835 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.056 0.056

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.317 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) 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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