Detailed information for compound 167815

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.67 | Formula: C32H40N2O5
  • H donors: 4 H acceptors: 4 LogP: 4.77 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](c1ccccc1)NC(=O)[C@H](C[C@H]([C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1
  • InChi: 1S/C32H40N2O5/c1-32(2,3)39-31(38)34-27(20-24-15-9-5-10-16-24)29(36)21-26(19-23-13-7-4-8-14-23)30(37)33-28(22-35)25-17-11-6-12-18-25/h4-18,26-29,35-36H,19-22H2,1-3H3,(H,33,37)(H,34,38)/t26-,27?,28-,29+/m1/s1
  • InChiKey: XFGHFQQIXBYKAU-VRKIMMGVSA-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
Onchocerca volvulus 0.0139 0.0202 0.7862
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0075 0.002 0.0029
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0219 0.0426 0.2501
Loa Loa (eye worm) hypothetical protein 0.0204 0.0384 0.225
Echinococcus granulosus roundabout 2 0.0089 0.006 0.0089
Loa Loa (eye worm) hypothetical protein 0.0672 0.1705 1
Schistosoma mansoni cell adhesion molecule 0.0075 0.002 0.004
Loa Loa (eye worm) hypothetical protein 0.0672 0.1705 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0204 0.0384 0.0784
Loa Loa (eye worm) hypothetical protein 0.0089 0.006 0.0353
Echinococcus multilocularis roundabout 2 0.0089 0.006 0.0089
Schistosoma mansoni nephrin 0.0071 0.0008 0.0017
Loa Loa (eye worm) hypothetical protein 0.0075 0.002 0.0115
Schistosoma mansoni hypothetical protein 0.1802 0.4892 1
Echinococcus multilocularis hedgehog 0.2474 0.6787 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.0384 0.225
Treponema pallidum sodium- and chloride- dependent transporter 0.0068 0 0.5
Echinococcus granulosus twitchin 0.0071 0.0008 0.0012
Brugia malayi Hint module family protein 0.0672 0.1705 0.1705
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.4118 0.8419
Echinococcus granulosus Desert hedgehog protein 0.2474 0.6787 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.006 0.0353
Brugia malayi Hint module family protein 0.0672 0.1705 0.1705
Echinococcus granulosus neuroglian 0.0071 0.0008 0.0012
Echinococcus multilocularis serotonin receptor 0.0204 0.0384 0.0565
Onchocerca volvulus Tyrosine kinase homolog 0.0159 0.0257 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.0593 0.1212
Echinococcus multilocularis serotonin receptor 0.0204 0.0384 0.0565
Brugia malayi Immunoglobulin I-set domain containing protein 0.0219 0.0426 0.0426
Echinococcus granulosus biogenic amine 5HT receptor 0.0204 0.0384 0.0565
Echinococcus multilocularis neuroglian 0.0071 0.0008 0.0012

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 38.6 nM In vitro inhibition of HIV-1 protease ChEMBL. 7830273
Log IC50 (binding) = 7.41 Inhibitory activity against HIV-1 protease. ChEMBL. 9526559
Log IC50 (binding) = 7.413 Inhibitory activity against HIV-1 protease. ChEMBL. 10956210

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

3 literature references were collected for this gene.

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