Detailed information for compound 1746212

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-AIQXTLEGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
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
Onchocerca volvulus 0.0139 0.0202 0.7862
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0075 0.002 0.0029
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) TK/KIN16 protein kinase 0.0219 0.0426 0.2501
Loa Loa (eye worm) hypothetical protein 0.0204 0.0384 0.225
Echinococcus multilocularis hedgehog 0.2474 0.6787 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0068 0 0.5
Schistosoma mansoni nephrin 0.0071 0.0008 0.0017
Echinococcus multilocularis roundabout 2 0.0089 0.006 0.0089
Loa Loa (eye worm) hypothetical protein 0.0089 0.006 0.0353
Loa Loa (eye worm) hypothetical protein 0.0075 0.002 0.0115
Schistosoma mansoni hypothetical protein 0.1802 0.4892 1
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.4118 0.8419
Brugia malayi Hint module family protein 0.0672 0.1705 0.1705
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 twitchin 0.0071 0.0008 0.0012
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
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

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -7.41 Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme. ChEMBL. 11087569
IC50 (binding) = -7.41 Inhibitory activity against HIV-1 protease. ChEMBL. 9526559
IC50 (binding) = 7.413 Inhibitory activity against HIV-1 protease. ChEMBL. 10956210
IC50 (binding) = 38.6 nM In vitro inhibition of HIV-1 protease ChEMBL. 7830273

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.

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