Detailed information for compound 1464832

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.478 | Formula: C23H29NO8
  • H donors: 1 H acceptors: 4 LogP: 1.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2([C@H](C1=O)[C@@]1(C)C[C@H](OC(=O)[C@@H]1CC2)c1cocc1)C
  • InChi: 1S/C23H29NO8/c1-22-6-4-13-21(28)32-16(12-5-7-30-11-12)9-23(13,2)19(22)18(26)15(31-17(25)10-24)8-14(22)20(27)29-3/h5,7,11,13-16,19H,4,6,8-10,24H2,1-3H3/t13-,14-,15-,16-,19-,22-,23-/m0/s1
  • InChiKey: HTAHBFYBVSEOLD-HCKRNOBXSA-N  

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 biogenic amine (octopamine/dopamine) receptor 0.0324 0.1811 0.1743
Schistosoma mansoni amine GPCR 0.0376 0.227 0.2206
Loa Loa (eye worm) hypothetical protein 0.0457 0.2992 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0298 0.1581 0.1511
Echinococcus multilocularis conserved hypothetical protein 0.0667 0.486 0.4818
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.013 0.0082 0.0273
Echinococcus multilocularis hormone sensitive lipase 0.0457 0.2992 0.2935
Brugia malayi RNA recognition motif domain containing protein 0.013 0.0082 0.0253
Loa Loa (eye worm) TAR-binding protein 0.013 0.0082 0.0273
Echinococcus multilocularis serotonin receptor 0.0298 0.1581 0.1511
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0457 0.2992 0.2935
Loa Loa (eye worm) hypothetical protein 0.0288 0.1493 0.4989
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0457 0.2992 0.2935
Schistosoma mansoni biogenic amine (5HT) receptor 0.1244 1 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.1244 1 1
Brugia malayi Serotonin receptor 0.0483 0.3223 1
Loa Loa (eye worm) hypothetical protein 0.0324 0.1811 0.6051
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.02 0.0707 0.2362
Schistosoma mansoni serine/threonine protein kinase 0.02 0.0707 0.063
Echinococcus multilocularis serotonin receptor 0.0298 0.1581 0.1511
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0457 0.2992 0.2935
Echinococcus granulosus hormone sensitive lipase 0.0457 0.2992 0.2935
Echinococcus granulosus biogenic amine 5HT receptor 0.0298 0.1581 0.1511
Loa Loa (eye worm) hypothetical protein 0.0324 0.1811 0.6051
Echinococcus granulosus hypothetical protein 0.0705 0.52 0.516
Brugia malayi TAR-binding protein 0.013 0.0082 0.0253
Brugia malayi RNA binding protein 0.013 0.0082 0.0253
Loa Loa (eye worm) hypothetical protein 0.0298 0.1581 0.5282
Loa Loa (eye worm) RNA binding protein 0.013 0.0082 0.0273
Loa Loa (eye worm) hypothetical protein 0.0298 0.1581 0.5282
Brugia malayi Protein kinase domain containing protein 0.02 0.0707 0.2193
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0324 0.1811 0.5618

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = -5 % Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells relative to DAMGO ChEMBL. 21115248
Activity (binding) = 0 % Displacement of [3H]diprenorphine from kappa opioid receptor expressed in HEK293 cells relative to salvinorin A ChEMBL. 21115248
Activity (binding) = 17 % Displacement of [3H]DADLE from delta opioid receptor expressed in HEK293 cells relative to DADLE ChEMBL. 21115248
Activity (binding) = 41 % Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells relative to salvinorin A ChEMBL. 21115248

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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