Detailed information for compound 1712274

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 685.832 | Formula: C37H43N5O6S
  • H donors: 4 H acceptors: 5 LogP: 3.88 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](N1C[C@H](C)[C@H](CN(Cc2ccc(cc2)C(=O)Nc2ccccc2N)C)Oc2c(CC1=O)cc(cc2)NS(=O)(=O)c1ccccc1)C
  • InChi: 1S/C37H43N5O6S/c1-25-21-42(26(2)24-43)36(44)20-29-19-30(40-49(46,47)31-9-5-4-6-10-31)17-18-34(29)48-35(25)23-41(3)22-27-13-15-28(16-14-27)37(45)39-33-12-8-7-11-32(33)38/h4-19,25-26,35,40,43H,20-24,38H2,1-3H3,(H,39,45)/t25-,26-,35-/m0/s1
  • InChiKey: PIYCFRUDBRJOMI-UXVOWUFOSA-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
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0241 0.8229 0.8229
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Echinococcus multilocularis ecdysone induced protein 78C 0.0241 0.8229 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0241 0.8229 0.8229
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0241 0.8229 0.8229
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0127 0.3398 0.3398
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0241 0.8229 1
Schistosoma mansoni zinc finger protein 0.0114 0.2819 0.2819
Onchocerca volvulus Bile acid receptor homolog 0.0241 0.8229 1
Schistosoma mansoni coup transcription factor 0.0241 0.8229 0.8229
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0114 0.2819 0.323
Loa Loa (eye worm) hypothetical protein 0.0241 0.8229 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0114 0.2819 0.3425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0241 0.8229 1
Brugia malayi nuclear receptor RXR 0.0127 0.3398 0.4129
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0241 0.8229 1
Brugia malayi hypothetical protein 0.0114 0.2819 0.3425
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0127 0.3398 0.3955
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0241 0.8229 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0241 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Brugia malayi photoreceptor-specific nuclear receptor 0.0241 0.8229 1
Onchocerca volvulus 0.0114 0.2819 0.3425
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0127 0.3398 0.3955
Brugia malayi ecdysone receptor 0.0114 0.2819 0.3425
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0114 0.2819 0.323
Echinococcus granulosus nuclear receptor nhr 48 0.0114 0.2819 0.323
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0241 0.8229 1
Schistosoma mansoni nuclear receptor 0.0114 0.2819 0.2819
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0241 0.8229 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0114 0.2819 0.323
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0241 0.8229 0.8229
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Loa Loa (eye worm) hypothetical protein 0.0127 0.3398 0.3955
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0241 0.8229 1
Brugia malayi nuclear receptor NHR-88 0.0114 0.2819 0.3425
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Brugia malayi Steroid receptor seven-up type 2 0.0241 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0241 0.8229 1
Brugia malayi nuclear receptor NHR-88 0.0241 0.8229 1
Brugia malayi Nuclear hormone receptor-like 1 0.0127 0.3398 0.4129
Schistosoma mansoni nuclear receptor 0.0114 0.2819 0.2819
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0241 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.3398 0.3955
Brugia malayi nuclear hormone receptor family member odr-7 0.0114 0.2819 0.3425
Schistosoma mansoni thyroid hormone receptor 0.0241 0.8229 0.8229
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0114 0.2819 0.2819
Brugia malayi hypothetical protein 0.0127 0.3398 0.4129
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0241 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Loa Loa (eye worm) hypothetical protein 0.0241 0.8229 1
Brugia malayi Nuclear hormone receptor E75 0.0114 0.2819 0.3425
Brugia malayi ecdysteroid receptor 0.0241 0.8229 1
Schistosoma mansoni nuclear hormone receptor 0.0241 0.8229 0.8229
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0237 0.0288
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0241 0.8229 1
Loa Loa (eye worm) DR-78 0.0114 0.2819 0.323
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0114 0.2819 0.323
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0241 0.8229 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0241 0.8229 1
Brugia malayi hypothetical protein 0.0114 0.2819 0.3425
Onchocerca volvulus Protein ultraspiracle homolog 0.0241 0.8229 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0241 0.8229 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0241 0.8229 1
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.7853 0.9529
Loa Loa (eye worm) hypothetical protein 0.0232 0.7853 0.9529
Loa Loa (eye worm) hypothetical protein 0.0241 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.8229 1
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.7853 0.9529
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0241 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0241 0.8229 1
Schistosoma mansoni retinoic acid receptor RXR 0.0241 0.8229 0.8229
Brugia malayi hypothetical protein 0.0232 0.7853 0.9543
Brugia malayi nuclear receptor NHR-67 0.0114 0.2819 0.3425
Brugia malayi hypothetical protein 0.0127 0.3398 0.4129
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0241 0.8229 0.8229
Brugia malayi steroid hormone receptor 0.0241 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.3398 0.3955
Loa Loa (eye worm) nuclear hormone receptor 0.0114 0.2819 0.323
Echinococcus granulosus FTZ F1 alpha 0.0241 0.8229 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0241 0.8229 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0114 0.2819 0.323
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0114 0.2819 0.323
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Onchocerca volvulus 0.0114 0.2819 0.3425
Schistosoma mansoni nuclear hormone receptor 0.0114 0.2819 0.2819
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0241 0.8229 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0237 0.0237
Brugia malayi nuclear hormone receptor 0.0241 0.8229 1
Brugia malayi conserved hypotetical protein 0.0114 0.2819 0.3425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0241 0.8229 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0241 0.8229 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0241 0.8229 1
Brugia malayi Nuclear hormone receptor-like 1 0.0127 0.3398 0.4129
Echinococcus multilocularis FTZ F1 alpha 0.0241 0.8229 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0241 0.8229 0.8229
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0241 0.8229 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0114 0.2819 0.323
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0127 0.3398 0.3955
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0241 0.8229 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0114 0.2819 0.323
Brugia malayi tailless protein 0.0114 0.2819 0.3425
Brugia malayi Nuclear hormone receptor-like 1 0.0241 0.8229 1
Schistosoma mansoni nuclear hormone receptor 0.0114 0.2819 0.2819
Echinococcus granulosus ecdysone induced protein 78C 0.0241 0.8229 1
Brugia malayi Nuclear hormone receptor E75 0.0114 0.2819 0.3425
Brugia malayi orphan nuclear receptor NR2E1 0.0114 0.2819 0.3425
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0241 0.8229 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0114 0.2819 0.323
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0241 0.8229 1
Schistosoma mansoni RAR-like nuclear receptor 0.0241 0.8229 0.8229
Schistosoma mansoni nuclear receptor nhr-48 0.0114 0.2819 0.2819
Brugia malayi nuclear hormone receptor 0.0114 0.2819 0.3425
Loa Loa (eye worm) hypothetical protein 0.0127 0.3398 0.3955
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0241 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.8229 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0241 0.8229 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0114 0.2819 0.323
Loa Loa (eye worm) hypothetical protein 0.0241 0.8229 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0114 0.2819 0.323
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0127 0.3398 0.3398
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0241 0.8229 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0241 0.8229 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0114 0.2819 0.3425
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0241 0.8229 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0114 0.2819 0.323
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0241 0.8229 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0114 0.2819 0.3425
Echinococcus multilocularis nuclear receptor nhr 48 0.0114 0.2819 0.323
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0241 0.8229 0.8229
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0114 0.2819 0.2819
Onchocerca volvulus 0.0241 0.8229 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0241 0.8229 1
Loa Loa (eye worm) steroid hormone receptor 0.0241 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.8229 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0241 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.2819 0.323
Schistosoma mansoni thyroid hormone receptor 0.0241 0.8229 0.8229
Loa Loa (eye worm) hypothetical protein 0.0241 0.8229 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0183 0.5775 0.6929
Brugia malayi nuclear receptor RXR 0.0114 0.2819 0.3425
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0183 0.5775 0.6929
Brugia malayi nuclear hormone receptor family member nhr-6 0.0114 0.2819 0.3425
Loa Loa (eye worm) hypothetical protein 0.0127 0.3398 0.3955

Activities

No activities found for this compound.

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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