Detailed information for compound 56344

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.516 | Formula: C19H30N2O6S
  • H donors: 3 H acceptors: 5 LogP: -0.84 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)O.O/N=C(/c1ccc2c(c1)[C@@H](N1CCCCC1)[C@@H](C(O2)(C)C)O)\C
  • InChi: 1S/C18H26N2O3.CH4O3S/c1-12(19-22)13-7-8-15-14(11-13)16(17(21)18(2,3)23-15)20-9-5-4-6-10-20;1-5(2,3)4/h7-8,11,16-17,21-22H,4-6,9-10H2,1-3H3;1H3,(H,2,3,4)/b19-12+;/t16-,17+;/m1./s1
  • InChiKey: SMOPZVRHNDUWQL-ZEZLYFOUSA-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 Ligand-binding domain of nuclear hormone receptor family protein 0.049 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0231 0.4552 0.4552
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.049 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.049 1 1
Schistosoma mansoni nuclear hormone receptor 0.049 1 1
Brugia malayi Nuclear hormone receptor E75 0.0231 0.4552 0.3401
Brugia malayi hypothetical protein 0.0231 0.4552 0.3401
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Schistosoma mansoni retinoid-x-receptor (RXR) 0.049 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.049 1 1
Brugia malayi nuclear hormone receptor 0.0231 0.4552 0.3401
Schistosoma mansoni thyroid hormone receptor 0.049 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.049 1 1
Loa Loa (eye worm) steroid hormone receptor 0.049 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0098 0.1744 0.5
Brugia malayi nuclear receptor NHR-67 0.0231 0.4552 0.3401
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.049 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0231 0.4552 0.3598
Brugia malayi steroid hormone receptor 0.049 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.049 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0098 0.1744 0.5
Onchocerca volvulus Bile acid receptor homolog 0.049 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0259 0.5135 0.4108
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0098 0.1744 0.0298
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0098 0.1744 0.0298
Brugia malayi Steroid receptor seven-up type 2 0.049 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0231 0.4552 0.3598
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.049 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0259 0.5135 0.5135
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.049 1 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0099 0.1773 0.1773
Brugia malayi hypothetical protein 0.0259 0.5135 0.4108
Brugia malayi hypothetical protein 0.0259 0.5135 0.4108
Brugia malayi conserved hypotetical protein 0.0231 0.4552 0.3401
Echinococcus multilocularis fk506 binding protein 0.0098 0.1744 0.1744
Brugia malayi Nuclear hormone receptor family member nhr-25 0.049 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0231 0.4552 0.3598
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0098 0.1744 0.5
Brugia malayi nuclear receptor NHR-88 0.049 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0259 0.5135 0.4108
Schistosoma mansoni retinoic acid receptor RXR 0.049 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.049 1 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0098 0.1744 0.5
Brugia malayi nuclear receptor RXR 0.0231 0.4552 0.3401
Brugia malayi Nuclear hormone receptor family member nhr-19 0.049 1 1
Schistosoma mansoni immunophilin 0.0099 0.1773 0.0333
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.049 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0098 0.1744 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.049 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.049 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0231 0.4552 0.3598
Brugia malayi Nuclear hormone receptor family member nhr-1 0.049 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0231 0.4552 0.362
Echinococcus granulosus nuclear receptor 2DBD gamma 0.049 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0086 0.149 0.149
Schistosoma mansoni nuclear receptor nhr-48 0.0231 0.4552 0.3598
Brugia malayi Nuclear hormone receptor family member nhr-49 0.049 1 1
Schistosoma mansoni nuclear receptor 0.0231 0.4552 0.3598
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Brugia malayi orphan nuclear receptor NR2E1 0.0231 0.4552 0.3401
Brugia malayi Nuclear hormone receptor family member nhr-14 0.049 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0098 0.1744 0.0331
Leishmania major fk506-binding protein 1-like protein 0.0098 0.1744 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0098 0.1744 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.049 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.049 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.049 1 1
Echinococcus multilocularis FTZ F1 alpha 0.049 1 1
Loa Loa (eye worm) hypothetical protein 0.049 1 1
Loa Loa (eye worm) hypothetical protein 0.049 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.049 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.049 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.049 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0231 0.4552 0.4552
Brugia malayi Nuclear hormone receptor family member nhr-19 0.049 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.049 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.049 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0098 0.1744 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.049 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0231 0.4552 0.4552
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0231 0.4552 0.362
Brugia malayi nuclear receptor RXR 0.0259 0.5135 0.4108
Brugia malayi ecdysone receptor 0.0231 0.4552 0.3401
Loa Loa (eye worm) hypothetical protein 0.049 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0098 0.1744 0.5
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Loa Loa (eye worm) FKBP5 protein 0.0098 0.1744 0.0331
Onchocerca volvulus 0.049 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.049 1 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.049 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.049 1 1
Trichomonas vaginalis immunophilin, putative 0.0098 0.1744 0.5
Schistosoma mansoni thyroid hormone receptor 0.049 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0098 0.1744 0.5
Schistosoma mansoni zinc finger protein 0.0231 0.4552 0.3598
Loa Loa (eye worm) hypothetical protein 0.0259 0.5135 0.4303
Leishmania major peptidylprolyl isomerase-like protein 0.0098 0.1744 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.049 1 1
Loa Loa (eye worm) DR-78 0.0231 0.4552 0.362
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.049 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0231 0.4552 0.3401
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.049 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0231 0.4552 0.4552
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0099 0.1773 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.049 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.049 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0099 0.1773 0.5
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Schistosoma mansoni immunophilin 0.0099 0.1773 0.0333
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Schistosoma mansoni coup transcription factor 0.049 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.049 1 1
Loa Loa (eye worm) hypothetical protein 0.049 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0259 0.5135 0.4283
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0231 0.4552 0.4552
Brugia malayi Nuclear hormone receptor family member nhr-41 0.049 1 1
Schistosoma mansoni nuclear receptor 0.0231 0.4552 0.3598
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0259 0.5135 0.4283
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0231 0.4552 0.3598
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.049 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0231 0.4552 0.3401
Brugia malayi nuclear hormone receptor 0.049 1 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.5135 0.4303
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0259 0.5135 0.4283
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0098 0.1744 0.5
Brugia malayi Nuclear hormone receptor E75 0.0231 0.4552 0.3401
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0231 0.4552 0.3598
Echinococcus granulosus FTZ F1 alpha 0.049 1 1
Loa Loa (eye worm) hypothetical protein 0.049 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0098 0.1744 0.5
Loa Loa (eye worm) hypothetical protein 0.049 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0231 0.4552 0.3598
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0259 0.5135 0.4303
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Echinococcus granulosus Nuclear hormone receptor HR96 0.0231 0.4552 0.3598
Loa Loa (eye worm) hypothetical protein 0.049 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0231 0.4552 0.4552
Schistosoma mansoni nuclear hormone receptor 0.0231 0.4552 0.3598
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0098 0.1744 0.5
Brugia malayi nuclear receptor NHR-88 0.0231 0.4552 0.3401
Brugia malayi nuclear hormone receptor family member odr-7 0.0231 0.4552 0.3401
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Brugia malayi Nuclear hormone receptor family member nhr-40 0.049 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.049 1 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.5135 0.4303
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.049 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.049 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0098 0.1744 0.5
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Schistosoma mansoni nuclear hormone receptor 0.0231 0.4552 0.3598
Brugia malayi tailless protein 0.0231 0.4552 0.3401
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.049 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0099 0.1773 0.0333
Loa Loa (eye worm) hypothetical protein 0.0259 0.5135 0.4303
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0098 0.1744 0.5
Brugia malayi hypothetical protein 0.0231 0.4552 0.3401
Loa Loa (eye worm) hypothetical protein 0.0231 0.4552 0.362
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.049 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0098 0.1744 0.5
Loa Loa (eye worm) hypothetical protein 0.0259 0.5135 0.4303
Loa Loa (eye worm) hypothetical protein 0.049 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0231 0.4552 0.362
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.049 1 1

Activities

Activity type Activity value Assay description Source Reference
Max fall in blood pressure (functional) = 17 mmHg Maximum fall in systolic blood pressure, intervals from 1 to 6 hours at a dose of 10 mg/kg administered per orally ChEMBL. 6631915
Max fall in blood pressure (functional) = 74 mmHg Maximum fall in systolic blood pressure, intervals from 1 to 6 hours at a dose of 100 mg/kg administered per orally ChEMBL. 6631915
Max fall in blood pressure (functional) = 80 mmHg Maximum fall in systolic blood pressure at interval from 1 to 6 hours at a dose of 30 mg/kg when administered per orally in rats ChEMBL. 6631915

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

1 literature reference was collected for this gene.

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