Detailed information for compound 1614741

Basic information

Technical information
  • TDR Targets ID: 1614741
  • Name: (2E,6E)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphe nyl)prop-2-enylidene]-4-methylcyclohexan-1-on e
  • MW: 432.508 | Formula: C27H28O5
  • H donors: 2 H acceptors: 3 LogP: 5.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/C=C/2\CC(C)C/C(=C\C=C\c3ccc(c(c3)OC)O)/C2=O)ccc1O
  • InChi: 1S/C27H28O5/c1-18-14-21(8-4-6-19-10-12-23(28)25(16-19)31-2)27(30)22(15-18)9-5-7-20-11-13-24(29)26(17-20)32-3/h4-13,16-18,28-29H,14-15H2,1-3H3/b6-4+,7-5+,21-8+,22-9+
  • InChiKey: DMTSUNZUAPGJSW-IIVLXIMASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,6-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]-4-methylcyclohexan-1-one
  • (2E,6E)-2,6-bis[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enylidene]-4-methyl-cyclohexan-1-one
  • 2,6-bis[3-(4-hydroxy-3-methoxy-phenyl)prop-2-enylidene]-4-methyl-cyclohexan-1-one
  • (2E,6E)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]-4-methyl-1-cyclohexanone
  • 2,6-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]-4-methyl-1-cyclohexanone
  • NCI60_024052

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
Treponema pallidum pyruvate carboxylase subunit B 0.0526 0.0333 0.5
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0526 0.0333 0.0838
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.2034 0.134 0.134
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.5717 0.3798 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0051 0.0016 0.0016
Schistosoma mansoni pyruvate carboxylase 0.5717 0.3798 0.3798
Leishmania major propionyl-coa carboxylase beta chain, putative 0.2034 0.134 0.1326
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0526 0.0333 0.0838
Mycobacterium ulcerans hypothetical protein 0.0526 0.0333 0.0838
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0526 0.0333 0.0333
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0526 0.0333 0.0838
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0526 0.0333 0.0333
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.5717 0.3798 0.3798
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.2034 0.134 0.1326
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0526 0.0333 0.0333
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.2034 0.134 0.35
Leishmania major carbamoyl-phosphate synthase, putative 0.1292 0.0845 0.083
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.5717 0.3798 0.3798
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.1292 0.0845 0.0874
Loa Loa (eye worm) carboxyl transferase domain-containing protein 1.4483 0.9649 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.5717 0.3798 0.3798
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0038 0.0008 0.0008
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.5717 0.3798 1
Echinococcus multilocularis Biotin lipoyl attachment 0.0526 0.0333 0.0333
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.256 0.1691 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.5717 0.3798 0.3798
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.5717 0.3798 1
Mycobacterium ulcerans pyruvate carboxylase 0.5717 0.3798 1
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.1292 0.0845 0.1476
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0526 0.0333 0.0318
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0526 0.0333 0.0318
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0526 0.0333 0.0318
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.5717 0.3798 0.3584
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 1.0861 0.7232 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.2034 0.134 0.3233
Schistosoma mansoni aspartate carbamoyltransferase 0.1292 0.0845 0.0845
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0526 0.0333 0.0333
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0038 0.0008 0.0008
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0526 0.0333 0.0318
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.1292 0.0845 0.0529
Toxoplasma gondii pyruvate carboxylase 0.5717 0.3798 0.3788
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.5717 0.3798 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.5717 0.3798 0.3788
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0526 0.0333 0.0333
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.2034 0.134 0.35
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0038 0.0008 0.0008
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.2034 0.134 0.172
Entamoeba histolytica acetyl-coA carboxylase, putative 0.256 0.1691 0.5
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.2034 0.134 0.1041
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.1292 0.0845 0.0874
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0526 0.0333 0.0838
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.1292 0.0845 0.0742
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0526 0.0333 0.0318
Chlamydia trachomatis biotin carboxylase 0.5191 0.3447 1
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0526 0.0333 0.0333
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.5717 0.3798 1
Leishmania major carboxylase, putative 0.5717 0.3798 0.3788
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.2034 0.134 0.134
Trypanosoma cruzi acetyl-CoA carboxylase 0.9292 0.6184 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.2034 0.134 0.35
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.5717 0.3798 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.2034 0.134 0.2905
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.0008 0.0008
Schistosoma mansoni carbamoyl-phosphate synthetase 0.1292 0.0845 0.0845
Toxoplasma gondii carbamoylphosphate synthetase 0.1292 0.0845 0.083
Loa Loa (eye worm) hypothetical protein 0.0526 0.0333 0.0345
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.2034 0.134 0.2905
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0526 0.0333 0.0345
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0038 0.0008 0.0008
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.5717 0.3798 0.5922
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.2034 0.134 0.35
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.5717 0.3798 0.5922
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 1.0861 0.7232 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.2034 0.134 0.172
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.2034 0.134 0.35
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0526 0.0333 0.0318
Schistosoma mansoni aldehyde dehydrogenase 0.0051 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0526 0.0333 0.0345
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.2034 0.134 0.2905
Trypanosoma brucei unspecified product 0.3758 0.2491 0.2232
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0677 0.0434 0.0434
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0051 0.0016 0.0016
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0526 0.0333 0.0333
Loa Loa (eye worm) hypothetical protein 0.0526 0.0333 0.0345
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0526 0.0333 0.0318
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0526 0.0333 0.0318
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.2034 0.134 0.172
Echinococcus granulosus Biotin lipoyl attachment 0.0526 0.0333 0.0333
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.5717 0.3798 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.1292 0.0845 0.2191
Plasmodium falciparum carbamoyl phosphate synthetase 0.1292 0.0845 0.0742
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.2034 0.134 0.35
Brugia malayi Carboxyl transferase domain containing protein 1.4483 0.9649 1
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0526 0.0333 0.0345
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.0008 0.0008
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0526 0.0333 0.0345
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.2034 0.134 0.134
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0038 0.0008 0.0008
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.2034 0.134 0.2905
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.2034 0.134 0.1326
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0526 0.0333 0.0838
Schistosoma mansoni carbamoyl-phosphate synthetase 0.1292 0.0845 0.0845
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0526 0.0333 0.0333
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0526 0.0333 0.0318
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.5717 0.3798 0.3584
Schistosoma mansoni aldehyde dehydrogenase 0.0051 0.0016 0.0016
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.0008 0.0008
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.2034 0.134 0.35
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0038 0.0008 0.0008
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.2034 0.134 0.35

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.334 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) -5.303 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) -5.296 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) -5.141 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) -5.134 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) -5.023 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.979 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.915 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) -4.71 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) -4.656 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
GI50 (functional) -4.504 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal 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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