Detailed information for compound 109234

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.591 | Formula: C26H39NO6
  • H donors: 5 H acceptors: 5 LogP: 3.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(NC(=O)/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)C(C(C1O)O)O
  • InChi: 1S/C26H39NO6/c1-16(11-12-19-18(3)10-7-13-26(19,4)5)8-6-9-17(2)14-21(29)27-25-24(32)23(31)22(30)20(15-28)33-25/h6,8-9,11-12,14,20,22-25,28,30-32H,7,10,13,15H2,1-5H3,(H,27,29)/b9-6+,12-11+,16-8+,17-14+
  • InChiKey: DKHIHVMIFWYQLD-VTLMDCEISA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoic acid receptor, gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi nuclear hormone receptor Get druggable targets OG5_131607 All targets in OG5_131607
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131607 All targets in OG5_131607
Loa Loa (eye worm) nuclear receptor nhr-7B Get druggable targets OG5_131607 All targets in OG5_131607
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog Get druggable targets OG5_131607 All targets in OG5_131607

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) nuclear receptor nhr-7B 0.0262 0.7376 0.7376
Trichomonas vaginalis cdc25c, putative 0.0057 0.1313 0.5
Onchocerca volvulus 0.0057 0.1313 0.1736
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0057 0.1313 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.1183 0.1183
Loa Loa (eye worm) hypothetical protein 0.0057 0.1313 0.1313
Onchocerca volvulus 0.0057 0.1313 0.1736
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0057 0.1313 0.5
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0057 0.1313 0.5
Entamoeba histolytica rodhanase-like domain containing protein 0.0057 0.1313 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0351 1 1
Brugia malayi nuclear hormone receptor 0.0262 0.7376 0.7376
Onchocerca volvulus 0.0057 0.1313 0.1736
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0351 1 1
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0057 0.1313 0.5
Loa Loa (eye worm) hypothetical protein 0.0256 0.7206 0.7206
Echinococcus granulosus m phase inducer phosphatasecdc25 0.0057 0.1313 0.1313
Trichomonas vaginalis cdc25b, putative 0.0057 0.1313 0.5
Entamoeba histolytica rodhanase-like domain containing protein 0.0057 0.1313 0.5
Schistosoma mansoni m-phase inducer phosphatase(cdc25) 0.0057 0.1313 0.1313
Trichomonas vaginalis cdc25b, putative 0.0057 0.1313 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.1313 0.1313
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0269 0.7566 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1183 0.1183
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0057 0.1313 0.5
Onchocerca volvulus 0.0057 0.1313 0.1736
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0351 1 1
Entamoeba histolytica rodhanase-like domain containing protein 0.0057 0.1313 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0351 1 1
Brugia malayi Rhodanese-like domain containing protein 0.0057 0.1313 0.1313
Echinococcus multilocularis m phase inducer phosphatase(cdc25) 0.0057 0.1313 0.1313
Brugia malayi Rhodanese-like domain containing protein 0.0057 0.1313 0.1313

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 710 nM Inhibition of [3H]-RA to binding Retinoic acid receptor RAR gamma ChEMBL. No reference
Ki (binding) = 710 nM Inhibition of [3H]-RA to binding Retinoic acid receptor RAR gamma ChEMBL. No reference
Tumor (functional) = 0.92 number Antitumor activity against DMBA-induced mammary tumors in rats ChEMBL. No reference
Tumor incidence (functional) = 58 % Antitumor activity against DMBA-induced mammary tumors in rats ChEMBL. No reference
Tumor latency (functional) = 64 day Antitumor activity against DMBA-induced mammary tumors in rats ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.