Detailed information for compound 1001856

Basic information

Technical information
  • TDR Targets ID: 1001856
  • Name: (5S,6R,7S,10R)-6-isothiocyanato-3,10-dimethyl -7-propan-2-ylspiro[4.5]dec-3-ene
  • MW: 263.441 | Formula: C16H25NS
  • H donors: 0 H acceptors: 0 LogP: 5.91 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C=N[C@@H]1[C@@H](CC[C@H]([C@@]21CCC(=C2)C)C)C(C)C
  • InChi: 1S/C16H25NS/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15-,16-/m1/s1
  • InChiKey: QEUKPIZJCSOXDW-QKPAOTATSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (5S,6R,7S,10R)-7-isopropyl-6-isothiocyanato-3,10-dimethyl-spiro[4.5]dec-3-ene
  • (5S,6R,7S,10R)-7-isopropyl-6-isothiocyanato-3,10-dimethylspiro[4.5]dec-3-ene
  • (5S,6R,7S,10R)-6-isothiocyanato-3,10-dimethyl-7-propan-2-yl-spiro[4.5]dec-3-ene

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) hypothetical protein 0.00732397 0.178745 0.178745
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00732397 0.178745 0.184745
Brugia malayi Nuclear hormone receptor-like 1 0.00386914 0.0191402 0.0191402
Brugia malayi Nuclear hormone receptor family member nhr-14 0.00732397 0.178745 0.178745
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.00732397 0.178745 0.184745
Onchocerca volvulus Protein ultraspiracle homolog 0.00732397 0.178745 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.00386914 0.0191402 0.0197827
Schistosoma mansoni coup transcription factor 0.00732397 0.178745 0.184745
Loa Loa (eye worm) steroid hormone receptor 0.00732397 0.178745 0.178745
Loa Loa (eye worm) hypothetical protein 0.00386914 0.0191402 0.0191402
Loa Loa (eye worm) hypothetical protein 0.00386914 0.0191402 0.0191402
Brugia malayi nuclear receptor NHR-88 0.00732397 0.178745 0.178745
Echinococcus multilocularis FTZ F1 alpha 0.00732397 0.178745 0.184745
Onchocerca volvulus 0.00732397 0.178745 1
Schistosoma mansoni RAR-like nuclear receptor 0.00732397 0.178745 0.184745
Schistosoma mansoni steroid hormone receptor ad4bp 0.00732397 0.178745 0.184745
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00732397 0.178745 0.184745
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.00386914 0.0191402 0.0197827
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.00732397 0.178745 0.178745
Loa Loa (eye worm) hypothetical protein 0.00732397 0.178745 0.178745
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00732397 0.178745 0.178745
Brugia malayi nuclear hormone receptor 0.00732397 0.178745 0.178745
Brugia malayi Nuclear hormone receptor family member nhr-3 0.00732397 0.178745 0.178745
Brugia malayi nuclear receptor RXR 0.00386914 0.0191402 0.0191402
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.00732397 0.178745 0.184745
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00732397 0.178745 0.178745
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.024398 0.967524 0.5
Brugia malayi hypothetical protein 0.00386914 0.0191402 0.0191402
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00732397 0.178745 0.178745
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.00732397 0.178745 0.184745
Loa Loa (eye worm) AMP-binding enzyme family protein 0.025101 1 1
Brugia malayi steroid hormone receptor 0.00732397 0.178745 0.178745
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.00386914 0.0191402 0.0191402
Brugia malayi Nuclear hormone receptor family member nhr-49 0.00732397 0.178745 0.178745
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00732397 0.178745 0.184745
Loa Loa (eye worm) hypothetical protein 0.00732397 0.178745 0.178745
Schistosoma mansoni nuclear hormone receptor 0.00732397 0.178745 0.184745
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.00732397 0.178745 0.178745
Echinococcus granulosus FTZ F1 alpha 0.00732397 0.178745 0.184745
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.00732397 0.178745 0.184745
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00732397 0.178745 0.178745
Echinococcus granulosus ecdysone induced protein 78C 0.00732397 0.178745 0.184745
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.00732397 0.178745 0.184745
Leishmania major fatty acid transporter protein-like protein 0.0243504 0.965324 0.5
Onchocerca volvulus Bile acid receptor homolog 0.00732397 0.178745 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.00732397 0.178745 0.178745
Loa Loa (eye worm) hypothetical protein 0.00732397 0.178745 0.178745
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0243504 0.965324 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.00732397 0.178745 0.178745
Brugia malayi Steroid receptor seven-up type 2 0.00732397 0.178745 0.178745
Loa Loa (eye worm) hypothetical protein 0.00732397 0.178745 0.178745
Loa Loa (eye worm) hypothetical protein 0.00386914 0.0191402 0.0191402
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00732397 0.178745 0.184745
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.00732397 0.178745 0.184745
Loa Loa (eye worm) hypothetical protein 0.00386914 0.0191402 0.0191402
Echinococcus multilocularis ecdysone induced protein 78C 0.00732397 0.178745 0.184745
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.00732397 0.178745 0.184745
Brugia malayi Nuclear hormone receptor family member nhr-41 0.00732397 0.178745 0.178745
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.00732397 0.178745 0.184745
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.00732397 0.178745 0.184745
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.00732397 0.178745 0.184745
Brugia malayi Nuclear hormone receptor family member nhr-1 0.00732397 0.178745 0.178745
Schistosoma mansoni Tr4/Tr2 (homologue) 0.00732397 0.178745 0.184745
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00732397 0.178745 0.178745
Loa Loa (eye worm) hypothetical protein 0.00732397 0.178745 0.178745
Echinococcus multilocularis long chain fatty acid transport protein 4 0.024398 0.967524 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.00732397 0.178745 0.184745
Loa Loa (eye worm) hypothetical protein 0.00386914 0.0191402 0.0191402
Brugia malayi Nuclear hormone receptor-like 1 0.00732397 0.178745 0.178745
Loa Loa (eye worm) hypothetical protein 0.00732397 0.178745 0.178745
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.0243504 0.965324 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.00732397 0.178745 0.178745
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.00732397 0.178745 0.178745
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.00732397 0.178745 0.178745
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.025101 1 0.5
Schistosoma mansoni FFA transport protein 0.024398 0.967524 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00732397 0.178745 0.178745
Echinococcus granulosus long chain fatty acid transport protein 4 0.024398 0.967524 1
Brugia malayi photoreceptor-specific nuclear receptor 0.00732397 0.178745 0.178745
Schistosoma mansoni retinoic acid receptor RXR 0.00732397 0.178745 0.184745
Brugia malayi Nuclear hormone receptor family member nhr-31 0.00732397 0.178745 0.178745
Schistosoma mansoni thyroid hormone receptor 0.00732397 0.178745 0.184745
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.00386914 0.0191402 0.0197827
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.00732397 0.178745 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.00732397 0.178745 0.184745
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.00732397 0.178745 0.184745
Brugia malayi Nuclear hormone receptor-like 1 0.00386914 0.0191402 0.0191402
Brugia malayi AMP-binding enzyme family protein 0.025101 1 1
Schistosoma mansoni thyroid hormone receptor 0.00732397 0.178745 0.184745
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.00732397 0.178745 0.178745
Loa Loa (eye worm) hypothetical protein 0.00732397 0.178745 0.178745
Echinococcus multilocularis thyroid hormone receptor alpha 0.00732397 0.178745 0.184745
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00386914 0.0191402 0.0197827
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.024398 0.967524 0.5
Brugia malayi hypothetical protein 0.00386914 0.0191402 0.0191402
Brugia malayi ecdysteroid receptor 0.00732397 0.178745 0.178745
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00732397 0.178745 0.184745

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3110 ng/ml Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ChEMBL. 1294700
IC50 (functional) = 12340 ng/ml Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 ChEMBL. 1294700
IC50 (ADMET) > 20000 ng/ml Cytotoxicity against human KB cells ChEMBL. 1294700

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 1294700

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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