Detailed information for compound 405283

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1606.35 | Formula: C82H113ClN20O12
  • H donors: 16 H acceptors: 15 LogP: 2.78 Rotable bonds: 60
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N)C)CCCCNC(C)C)CCCN=C(N)N)CCCCNCc1ccccn1)CCCCNCc1ccccn1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
  • InChi: 1S/C82H113ClN20O12/c1-52(2)90-39-16-11-27-66(81(115)103-43-19-29-71(103)80(114)94-53(3)72(84)106)99-75(109)65(28-18-42-93-82(85)86)97-73(107)63(25-9-12-36-88-49-61-23-7-14-40-91-61)96-74(108)64(26-10-13-37-89-50-62-24-8-15-41-92-62)98-79(113)70(51-104)102-78(112)69(47-57-20-17-38-87-48-57)101-77(111)68(45-55-31-34-60(83)35-32-55)100-76(110)67(95-54(4)105)46-56-30-33-58-21-5-6-22-59(58)44-56/h5-8,14-15,17,20-24,30-35,38,40-41,44,48,52-53,63-71,88-90,104H,9-13,16,18-19,25-29,36-37,39,42-43,45-47,49-51H2,1-4H3,(H2,84,106)(H,94,114)(H,95,105)(H,96,108)(H,97,107)(H,98,113)(H,99,109)(H,100,110)(H,101,111)(H,102,112)(H4,85,86,93)/t53-,63+,64+,65+,66+,67-,68-,69-,70+,71-/m1/s1
  • InChiKey: JETLFRQQCQDNFS-IXLZZZIHSA-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
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0121 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0121 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0121 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0121 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0121 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0121 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0121 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0121 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0121 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0121 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0121 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0121 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0121 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0121 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0121 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0121 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0121 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0121 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0121 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0121 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0121 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0121 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0121 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0121 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0121 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0121 0.5 0.5
Brugia malayi steroid hormone receptor 0.0121 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0121 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0121 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0121 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0121 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0121 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0121 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0121 0.5 0.5
Onchocerca volvulus 0.0121 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0121 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0121 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0121 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0121 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0121 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0121 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0121 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0121 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0121 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0121 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0121 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0121 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0121 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0121 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0121 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0121 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0121 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
AOA (functional) = 0 Compound was evaluated for its ovulating activity in anti-ovulatory assay (AOA) by using 10 rats at the dose of 5 microgram ChEMBL. 1371810
AOA (functional) = 1 Compound was evaluated for its ovulating activity in anti-ovulatory assay (AOA) by using 10 rats at the dose of 2 microgram ChEMBL. 1371810
AOA (functional) = 9 Compound was evaluated for its ovulating activity in anti-ovulatory assay (AOA) by using 10 rats at the dose of 1 microgram ChEMBL. 1371810
ED50 (functional) = 8.3 ug ml-1 In vitro histamine release from isolated rat mast cells. ChEMBL. 1371810

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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