Detailed information for compound 211644

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 560.68 | Formula: C33H40N2O6
  • H donors: 3 H acceptors: 4 LogP: 6.21 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(c1cc(O)c(c(=O)o1)C(c1cccc(c1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C1CC1)Cc1ccccc1
  • InChi: 1S/C33H40N2O6/c1-6-22(17-21-11-8-7-9-12-21)27-19-26(36)29(31(38)40-27)28(23-15-16-23)24-13-10-14-25(18-24)35-30(37)20(2)34-32(39)41-33(3,4)5/h7-14,18-20,22-23,28,36H,6,15-17H2,1-5H3,(H,34,39)(H,35,37)/t20-,22?,28?/m0/s1
  • InChiKey: QOWUCUBSJPNTJS-BHETYADTSA-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 %
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 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica phosphofructokinase, putative 0.012 0.0584 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.012 0.0584 1
Schistosoma mansoni caspase-7 (C14 family) 0.0125 0.062 0.0587
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0032 0 0.5
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1641 0.1612
Onchocerca volvulus Cell death protein 3 homolog 0.0125 0.062 0.5
Echinococcus multilocularis apoptotic protease activating factor 1 0.0125 0.062 1
Mycobacterium ulcerans 6-phosphofructokinase 0.012 0.0584 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.062 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.012 0.0584 0.5
Echinococcus granulosus caspase 2 0.0125 0.062 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0151 0.1984
Plasmodium vivax 6-phosphofructokinase, putative 0.0032 0 0.5
Entamoeba histolytica phosphofructokinase, putative 0.012 0.0584 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.012 0.0584 0.5
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0032 0 0.5
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0032 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0151 0.1984
Brugia malayi hypothetical protein 0.0125 0.062 1
Trichomonas vaginalis phosphofructokinase, putative 0.012 0.0584 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0032 0 0.5
Onchocerca volvulus 0.0125 0.062 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.012 0.0584 1
Schistosoma mansoni 6-phosphofructokinase 0.012 0.0584 0.0551
Loa Loa (eye worm) 6-phosphofructokinase 0.012 0.0584 0.9385
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0032 0 0.5
Trypanosoma brucei pteridine reductase 1 0.065 0.4132 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0151 0.1984
Loa Loa (eye worm) phosphofructokinase 0.012 0.0584 0.9385
Trichomonas vaginalis phosphofructokinase, putative 0.012 0.0584 1
Schistosoma mansoni 6-phosphofructokinase 0.012 0.0584 0.0551
Leishmania major pteridine reductase 1 0.065 0.4132 1
Brugia malayi phosphofructokinase 0.012 0.0584 0.9385
Toxoplasma gondii 6-phosphofructokinase 0.0032 0 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.012 0.0584 0.9385
Echinococcus granulosus apoptotic protease activating factor 1 0.0125 0.062 1
Echinococcus multilocularis caspase 2 0.0125 0.062 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.012 0.0584 0.5
Brugia malayi 6-phosphofructokinase 0.012 0.0584 0.9385
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0032 0 0.5
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0032 0 0.5
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.012 0.0584 0.0472
Trichomonas vaginalis phosphofructokinase, putative 0.012 0.0584 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.062 1
Schistosoma mansoni hypothetical protein 0.0093 0.0408 0.0375
Brugia malayi 6-phosphofructokinase 0.012 0.0584 0.9385
Toxoplasma gondii phosphofructokinase PFKII 0.0032 0 0.5
Entamoeba histolytica phosphofructokinase, putative 0.012 0.0584 1
Schistosoma mansoni hypothetical protein 0.0125 0.062 0.0587
Brugia malayi Cell death protein 3 precursor 0.0125 0.062 1
Schistosoma mansoni hypothetical protein 0.0099 0.0444 0.0411
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0151 0.1984

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.015 uM Ability to inhibit HIV protease purified and refolded from E. coli inclusion bodies ChEMBL. 7658450
Ki (binding) = 0.015 uM Ability to inhibit HIV protease purified and refolded from E. coli inclusion bodies ChEMBL. 7658450

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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