Detailed information for compound 1867025

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1062.21 | Formula: C63H78Cl2N2O8
  • H donors: 6 H acceptors: 8 LogP: 19.19 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(CCCC([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC[C@@H](C2)CC/C=C(/c1cc(Cl)c(c(c1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)O)\c1cc(Cl)c(c(c1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)O)C)C
  • InChi: 1S/C63H78Cl2N2O8/c1-37(2)14-12-15-38(3)49-24-25-50-46-23-22-44-30-41(26-28-62(44,4)51(46)27-29-63(49,50)5)20-13-21-45(42-33-47(56(68)52(64)35-42)58(70)66-54(60(72)73)31-39-16-8-6-9-17-39)43-34-48(57(69)53(65)36-43)59(71)67-55(61(74)75)32-40-18-10-7-11-19-40/h6-11,16-19,21,33-38,41,44,46,49-51,54-55,68-69H,12-15,20,22-32H2,1-5H3,(H,66,70)(H,67,71)(H,72,73)(H,74,75)/t38?,41-,44?,46-,49+,50-,51-,54-,55-,62-,63+/m0/s1
  • InChiKey: YDDMMNNHRLUIGS-XWVYYDNQSA-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 0.007 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.007 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.007 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.007 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.007 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.007 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.007 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.007 0.5 0.5
Onchocerca volvulus 0.007 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.007 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.007 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.007 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.007 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.007 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.007 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.007 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.007 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.007 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.007 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.007 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.007 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.007 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.007 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.007 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.007 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.007 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.007 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.007 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.007 0.5 0.5
Brugia malayi nuclear hormone receptor 0.007 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.007 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.007 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.007 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.007 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.007 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.007 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.007 0.5 0.5
Schistosoma mansoni coup transcription factor 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.007 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.007 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.007 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.007 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.007 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.007 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.007 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.007 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.007 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.007 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.007 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.007 0.5 0.5
Brugia malayi steroid hormone receptor 0.007 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.007 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.007 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 62 uM 50% cell death in uninfected MT-4 cells was determined using MTS cytoprotection assay ChEMBL. 11262081
CC50 (ADMET) = 62 uM Cytotoxicity of compound was tested as concentration required for 50% reduction in cellular viability in MT-4 cells ChEMBL. 11086716
CC50 (functional) > 200 uM 50% cell death in uninfected CEM-SS cells was determined using MTS cytoprotection assay ChEMBL. 11262081
CC50 (ADMET) > 200 uM Cytotoxicity of compound was tested as concentration required for 50% reduction in cellular viability in CEM-SS cells ChEMBL. 11086716
EC50 (functional) > 62 uM In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-4 cells using MTS cytoprotection assay ChEMBL. 11262081
EC50 (functional) > 62 uM Tested for inhibition of cytopathic effect of HIV-1 IIIB in MT-4 cells ChEMBL. 11086716
EC50 (functional) > 62 uM Tested for inhibition of cytopathic effect of HIV-2ROD in MT-4 cells ChEMBL. 11086716
EC50 (functional) > 200 uM Tested for inhibition of cytopathic effect of HIV-1RF in CEM-SS cells ChEMBL. 11086716
IC50 (functional) uM Compound was evaluated for the inhibition of RANTES-induced migration of human embryonic kidney (CCR1/HEK) cell transfectants; NT : not tested ChEMBL. 11140734

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

2 literature references were collected for this gene.

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