Detailed information for compound 350654

Basic information

Technical information
  • TDR Targets ID: 350654
  • Name: (1R,5R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl] -2-oxaspiro[4.5]dec-8-ene-3,7,10-trione
  • MW: 302.365 | Formula: C18H22O4
  • H donors: 0 H acceptors: 3 LogP: 2.54 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\[C@H]1OC(=O)C[C@@]21CC(=O)C=CC2=O)/CCC=C(C)C
  • InChi: 1S/C18H22O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,16H,4,6,10-11H2,1-3H3/b13-9+/t16-,18+/m1/s1
  • InChiKey: NCOZLBGVSVAXKL-MKPVWWQNSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi MH2 domain containing protein 0.0517 0.5437 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.005 0.0198 0.0234
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0211 0.5068
Loa Loa (eye worm) RNA binding protein 0.0135 0.1148 0.2091
Echinococcus granulosus Protein patched homolog 1 0.0048 0.0171 0.0218
Echinococcus granulosus sterol regulatory element binding protein 0.0048 0.0171 0.0218
Brugia malayi hypothetical protein 0.0275 0.2721 0.4997
Brugia malayi Nuclear hormone receptor family member nhr-40 0.005 0.0198 0.0352
Brugia malayi Nuclear hormone receptor-like 1 0.005 0.0198 0.0352
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 0.0198 0.0352
Schistosoma mansoni retinoic acid receptor RXR 0.005 0.0198 0.0234
Brugia malayi Pre-SET motif family protein 0.0236 0.2278 0.4181
Loa Loa (eye worm) hypothetical protein 0.0051 0.0211 0.0363
Schistosoma mansoni smad1 5 8 and 0.0035 0.003 0.0021
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0068 0.0403 1
Echinococcus granulosus expressed conserved protein 0.0105 0.0809 0.1028
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0035 0.003 0.0021
Loa Loa (eye worm) MH1 domain-containing protein 0.0035 0.003 0.003
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0232 0.0294
Echinococcus multilocularis isocitrate dehydrogenase 0.0068 0.0403 0.0392
Brugia malayi Smad1 0.0035 0.003 0.0043
Echinococcus granulosus Smad4 0.0035 0.003 0.0038
Brugia malayi nuclear receptor NHR-88 0.005 0.0198 0.0352
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.005 0.0198 0.0234
Schistosoma mansoni patched 1 0.0048 0.0171 0.02
Loa Loa (eye worm) hypothetical protein 0.0111 0.0885 0.1606
Brugia malayi hypothetical protein 0.0139 0.1191 0.218
Onchocerca volvulus Huntingtin homolog 0.0139 0.1191 0.4476
Brugia malayi MH1 domain containing protein 0.0035 0.003 0.0043
Onchocerca volvulus 0.005 0.0198 0.07
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.005 0.0198 0.0251
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.005 0.0198 0.0339
Onchocerca volvulus 0.0056 0.0264 0.0952
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0035 0.003 0.0016
Echinococcus multilocularis Niemann Pick C1 protein 0.0159 0.1422 0.1419
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0113 0.0904 0.1133
Echinococcus granulosus geminin 0.0734 0.7871 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0035 0.003 0.0038
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.005 0.0198 0.0251
Schistosoma mansoni nuclear hormone receptor 0.005 0.0198 0.0234
Entamoeba histolytica hypothetical protein 0.0156 0.1384 1
Schistosoma mansoni hypothetical protein 0.0734 0.7871 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0198 0.0339
Echinococcus granulosus potassium voltage gated channel protein 0.0268 0.2643 0.3358
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0068 0.0403 0.0392
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.005 0.0198 0.0234
Loa Loa (eye worm) hypothetical protein 0.0053 0.0234 0.0406
Echinococcus multilocularis sterol regulatory element binding protein 0.0048 0.0171 0.0159
Schistosoma mansoni tar DNA-binding protein 0.0135 0.1148 0.1443
Loa Loa (eye worm) hypothetical protein 0.0139 0.1191 0.2169
Loa Loa (eye worm) hypothetical protein 0.0275 0.2721 0.4991
Brugia malayi Steroid receptor seven-up type 2 0.005 0.0198 0.0352
Brugia malayi isocitrate dehydrogenase 0.0068 0.0403 0.0729
Echinococcus multilocularis expressed conserved protein 0.0105 0.0809 0.0802
Schistosoma mansoni thyroid hormone receptor 0.005 0.0198 0.0234
Schistosoma mansoni thyroid hormone receptor 0.005 0.0198 0.0234
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0198 0.0185
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0135 0.1148 0.2091
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.005 0.0198 0.0185
Schistosoma mansoni voltage-gated potassium channel 0.0268 0.2643 0.3347
Schistosoma mansoni hypothetical protein 0.0156 0.1384 0.1743
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0198 0.0251
Schistosoma mansoni hypothetical protein 0.0734 0.7871 1
Schistosoma mansoni tar DNA-binding protein 0.0135 0.1148 0.1443
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0232 0.0277
Loa Loa (eye worm) hypothetical protein 0.005 0.0198 0.0339
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0924 1 1
Echinococcus multilocularis Smad4 0.0035 0.003 0.0016
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0048 0.0171 0.029
Onchocerca volvulus Bile acid receptor homolog 0.005 0.0198 0.07
Loa Loa (eye worm) hypothetical protein 0.005 0.0198 0.0339
Entamoeba histolytica hypothetical protein 0.0156 0.1384 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.005 0.0198 0.0251
Echinococcus multilocularis smad 0.0035 0.003 0.0016
Schistosoma mansoni tar DNA-binding protein 0.0135 0.1148 0.1443
Brugia malayi Niemann-Pick C1 protein precursor 0.0111 0.0885 0.1617
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0234 0.0419
Loa Loa (eye worm) hypothetical protein 0.005 0.0198 0.0339
Schistosoma mansoni smad 0.0035 0.003 0.0021
Loa Loa (eye worm) steroid hormone receptor 0.005 0.0198 0.0339
Echinococcus granulosus X box binding protein 1 0.0326 0.3293 0.4184
Brugia malayi Nuclear hormone receptor family member nhr-49 0.005 0.0198 0.0352
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0045 0.0069
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.005 0.0198 0.0339
Schistosoma mansoni RAR-like nuclear receptor 0.005 0.0198 0.0234
Brugia malayi steroid hormone receptor 0.005 0.0198 0.0352
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0234 0.0419
Schistosoma mansoni transcription factor LCR-F1 0.0156 0.1384 0.1743
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0264 0.0474
Schistosoma mansoni tar DNA-binding protein 0.0135 0.1148 0.1443
Echinococcus multilocularis survival motor neuron protein 1 0.0275 0.2721 0.2729
Brugia malayi RNA binding protein 0.0135 0.1148 0.2101
Brugia malayi Nuclear hormone receptor family member nhr-41 0.005 0.0198 0.0352
Echinococcus granulosus Niemann Pick C1 protein 0.0111 0.0885 0.1124
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.005 0.0198 0.0185
Echinococcus multilocularis tar DNA binding protein 0.0135 0.1148 0.1143
Loa Loa (eye worm) hypothetical protein 0.005 0.0198 0.0339
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0359 0.366 0.464
Trichomonas vaginalis set domain proteins, putative 0.0268 0.2643 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.005 0.0198 0.0251
Echinococcus multilocularis potassium voltage gated channel protein 0.0268 0.2643 0.2651
Schistosoma mansoni smad1 5 8 and 0.0035 0.003 0.0021
Schistosoma mansoni voltage-gated potassium channel 0.0268 0.2643 0.3347
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0918 0.9932 1
Echinococcus granulosus survival motor neuron protein 1 0.0275 0.2721 0.3457
Brugia malayi MH2 domain containing protein 0.0035 0.003 0.0043
Schistosoma mansoni steroid hormone receptor ad4bp 0.005 0.0198 0.0234
Schistosoma mansoni coup transcription factor 0.005 0.0198 0.0234
Echinococcus granulosus smad 0.0035 0.003 0.0038
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0068 0.0403 0.0392
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0068 0.0403 0.0392
Echinococcus granulosus retinoic acid receptor rxr beta a 0.005 0.0198 0.0251
Loa Loa (eye worm) transcription factor SMAD2 0.0517 0.5437 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0068 0.0403 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0068 0.0403 0.0392
Brugia malayi hypothetical protein 0.0051 0.0211 0.0376
Schistosoma mansoni hypothetical protein 0.0037 0.0045 0.0039
Toxoplasma gondii isocitrate dehydrogenase 0.0068 0.0403 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0268 0.2643 0.4855
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0198 0.0352
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0232 0.0414
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.005 0.0198 0.0185
Onchocerca volvulus 0.0268 0.2643 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.005 0.0198 0.0185
Brugia malayi Nuclear hormone receptor family member nhr-3 0.005 0.0198 0.0352
Echinococcus granulosus Niemann Pick C1 protein 0.0159 0.1422 0.1806
Loa Loa (eye worm) hypothetical protein 0.0059 0.0292 0.0513
Brugia malayi photoreceptor-specific nuclear receptor 0.005 0.0198 0.0352
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0068 0.0403 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0171 0.029
Echinococcus granulosus ecdysone induced protein 78C 0.005 0.0198 0.0251
Loa Loa (eye worm) hypothetical protein 0.005 0.0198 0.0339
Echinococcus multilocularis protein patched 0.0048 0.0171 0.0159
Schistosoma mansoni hypothetical protein 0.0046 0.0152 0.0176
Brugia malayi CHE-14 protein 0.0048 0.0171 0.0303
Echinococcus granulosus mothers against decapentaplegic 5 0.0035 0.003 0.0038
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0268 0.2643 0.3358
Echinococcus multilocularis geminin 0.0734 0.7871 0.7922
Echinococcus multilocularis protein dispatched 1 0.0055 0.0247 0.0235
Loa Loa (eye worm) hypothetical protein 0.0037 0.0045 0.0056
Brugia malayi Isocitrate dehydrogenase 0.0068 0.0403 0.0729
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0156 0.1384 0.1758
Brugia malayi Nuclear hormone receptor family member nhr-31 0.005 0.0198 0.0352
Schistosoma mansoni survival motor neuron protein 0.0056 0.0264 0.0319
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.005 0.0198 0.0339
Brugia malayi Nuclear hormone receptor family member nhr-1 0.005 0.0198 0.0352
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.005 0.0198 0.0339
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.005 0.0198 0.0339
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0232 0.022
Schistosoma mansoni hypothetical protein 0.0056 0.0264 0.0319
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0014 0.0018
Brugia malayi hypothetical protein 0.0156 0.1384 0.2535
Echinococcus multilocularis X box binding protein 1 0.0326 0.3293 0.3306
Mycobacterium ulcerans proteasome PrcA 0.0924 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0257 0.2512 0.2519
Loa Loa (eye worm) isocitrate dehydrogenase 0.0068 0.0403 0.0717
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.005 0.0198 0.0352
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0211 0.5068
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.005 0.0198 0.0234
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0198 0.0352
Schistosoma mansoni hypothetical protein 0.0046 0.0152 0.0176
Schistosoma mansoni tar DNA-binding protein 0.0135 0.1148 0.1443
Brugia malayi ecdysteroid receptor 0.005 0.0198 0.0352
Loa Loa (eye worm) TAR-binding protein 0.0135 0.1148 0.2091
Loa Loa (eye worm) hypothetical protein 0.005 0.0198 0.0339
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0232 0.0277
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0068 0.0403 1
Schistosoma mansoni hypothetical protein 0.0326 0.3293 0.4174
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0068 0.0403 1
Brugia malayi MH2 domain containing protein 0.0035 0.003 0.0043
Schistosoma mansoni smad1 5 8 and 0.0035 0.003 0.0021
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0068 0.0403 1
Brugia malayi Pre-SET motif family protein 0.0034 0.0014 0.0013
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0068 0.0403 1
Toxoplasma gondii isocitrate dehydrogenase 0.0068 0.0403 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0232 0.0402
Echinococcus granulosus tar DNA binding protein 0.0135 0.1148 0.1458
Brugia malayi Nuclear hormone receptor family member nhr-25 0.005 0.0198 0.0352
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.005 0.0198 0.07
Echinococcus multilocularis Niemann Pick C1 protein 0.0111 0.0885 0.0878
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.005 0.0198 0.0339
Entamoeba histolytica hypothetical protein 0.0156 0.1384 1
Loa Loa (eye worm) Smad1 0.0035 0.003 0.003
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.005 0.0198 0.0185
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.005 0.0198 0.0234
Onchocerca volvulus Protein ultraspiracle homolog 0.005 0.0198 0.07
Onchocerca volvulus Huntingtin homolog 0.0139 0.1191 0.4476
Echinococcus multilocularis ecdysone induced protein 78C 0.005 0.0198 0.0185
Schistosoma mansoni Smad4 0.0035 0.003 0.0021
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0068 0.0403 0.0495
Loa Loa (eye worm) hypothetical protein 0.005 0.0198 0.0339
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0236 0.2278 0.4174
Echinococcus multilocularis FTZ F1 alpha 0.005 0.0198 0.0185
Schistosoma mansoni hypothetical protein 0.0046 0.0152 0.0176
Schistosoma mansoni Tr4/Tr2 (homologue) 0.005 0.0198 0.0234
Schistosoma mansoni hypothetical protein 0.0046 0.0152 0.0176
Loa Loa (eye worm) hypothetical protein 0.0139 0.1191 0.2169
Brugia malayi Nuclear hormone receptor family member nhr-14 0.005 0.0198 0.0352
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0068 0.0403 0.0512
Loa Loa (eye worm) MH2 domain-containing protein 0.0517 0.5437 1
Echinococcus granulosus FTZ F1 alpha 0.005 0.0198 0.0251
Brugia malayi RNA recognition motif domain containing protein 0.0135 0.1148 0.2101
Brugia malayi Nuclear hormone receptor family member nhr-19 0.005 0.0198 0.0352
Loa Loa (eye worm) MH2 domain-containing protein 0.0035 0.003 0.003
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0232 0.0294
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0232 0.022
Echinococcus multilocularis mothers against decapentaplegic 5 0.0035 0.003 0.0016
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0156 0.1384 0.1381
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.005 0.0198 0.0251
Entamoeba histolytica hypothetical protein 0.0156 0.1384 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0234 0.0406
Loa Loa (eye worm) hypothetical protein 0.0268 0.2643 0.4848
Brugia malayi nuclear hormone receptor 0.005 0.0198 0.0352
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0232 0.0277
Brugia malayi MH1 domain containing protein 0.0035 0.003 0.0043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.005 0.0198 0.0339
Brugia malayi TAR-binding protein 0.0135 0.1148 0.2101
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.005 0.0198 0.0185

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10.9 uM Cytotoxicity against HUVEC cell line ChEMBL. 16420055
IC50 (functional) > 10.9 uM Cytotoxicity against HUVEC cell line ChEMBL. 16420055
IC50 (functional) = 26.42 uM Cytotoxicity against human breast carcinoma MCF7 cell line ChEMBL. 16420055
IC50 (functional) = 26.42 uM Cytotoxicity against human breast carcinoma MCF7 cell line ChEMBL. 16420055
IC50 (functional) = 33.44 uM Cytotoxicity against human colon carcinoma Col2 cell line ChEMBL. 16420055
IC50 (functional) = 33.44 uM Cytotoxicity against human colon carcinoma Col2 cell line ChEMBL. 16420055
IC50 (functional) = 43.38 uM Cytotoxicity against human prostate carcinoma LNCaP cell line ChEMBL. 16420055
IC50 (functional) = 43.38 uM Cytotoxicity against human prostate carcinoma LNCaP cell line ChEMBL. 16420055
IC50 (functional) = 47.35 uM Cytotoxicity against human oral epidermoid carcinoma KB cell line ChEMBL. 16420055
IC50 (functional) = 47.35 uM Cytotoxicity against human oral epidermoid carcinoma KB cell line ChEMBL. 16420055
IC50 (functional) = 63.58 uM Cytotoxicity against human lung carcinoma Lu1 cell line ChEMBL. 16420055
IC50 (functional) = 63.58 uM Cytotoxicity against human lung carcinoma Lu1 cell line ChEMBL. 16420055

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16420055

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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