Detailed information for compound 104637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 723.814 | Formula: C40H45N5O8
  • H donors: 7 H acceptors: 6 LogP: 2.98 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: COc1ccc(cc1)CN[C@H]([C@@H]([C@@H](NC(=O)C(NC(=O)OCc1ccccc1)CC(=O)N)Cc1ccccc1)O)C(=O)NC1[C@H](O)Cc2c1cccc2
  • InChi: 1S/C40H45N5O8/c1-52-29-18-16-26(17-19-29)23-42-36(39(50)45-35-30-15-9-8-14-28(30)21-33(35)46)37(48)31(20-25-10-4-2-5-11-25)43-38(49)32(22-34(41)47)44-40(51)53-24-27-12-6-3-7-13-27/h2-19,31-33,35-37,42,46,48H,20-24H2,1H3,(H2,41,47)(H,43,49)(H,44,51)(H,45,50)/t31-,32?,33+,35?,36+,37+/m0/s1
  • InChiKey: XRCDVSDCBICGBC-CPRUFWLCSA-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
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
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 %
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 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni BC026374 protein (S09 family) 0.036 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.036 0.0442 0.0312
Echinococcus granulosus acetylcholinesterase 0.2128 1 1
Echinococcus multilocularis acetylcholinesterase 0.2128 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.2128 1 1
Loa Loa (eye worm) hypothetical protein 0.036 0.0442 0.0312
Brugia malayi Carboxylesterase family protein 0.2128 1 1
Onchocerca volvulus 0.036 0.0442 0.5
Loa Loa (eye worm) hypothetical protein 0.036 0.0442 0.0312
Onchocerca volvulus 0.036 0.0442 0.5
Echinococcus granulosus acetylcholinesterase 0.2128 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.036 0.0442 0.0442
Loa Loa (eye worm) carboxylesterase 0.2128 1 1
Loa Loa (eye worm) hypothetical protein 0.036 0.0442 0.0312
Schistosoma mansoni memapsin-2 (A01 family) 0.0518 0.1298 0.1298
Schistosoma mansoni acetylcholinesterase 0.036 0.0442 0.0442
Onchocerca volvulus 0.036 0.0442 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.036 0.0442 0.5
Onchocerca volvulus 0.036 0.0442 0.5
Loa Loa (eye worm) hypothetical protein 0.036 0.0442 0.0312
Echinococcus granulosus carboxylesterase 5A 0.2128 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.036 0.0442 0.5
Loa Loa (eye worm) hypothetical protein 0.0563 0.1542 0.1428
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.036 0.0442 0.0442
Onchocerca volvulus 0.036 0.0442 0.5
Loa Loa (eye worm) hypothetical protein 0.2128 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.036 0.0442 0.5
Loa Loa (eye worm) carboxylesterase 0.036 0.0442 0.0312
Schistosoma mansoni neuroligin 3 (S09 family) 0.036 0.0442 0.0442
Echinococcus multilocularis acetylcholinesterase 0.2128 1 1
Echinococcus multilocularis carboxylesterase 5A 0.2128 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2128 1 1
Schistosoma mansoni gliotactin 0.036 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.036 0.0442 0.0312
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0715 0.2361 0.2008
Loa Loa (eye worm) hypothetical protein 0.036 0.0442 0.0312
Loa Loa (eye worm) carboxylesterase 0.036 0.0442 0.0312
Loa Loa (eye worm) hypothetical protein 0.2128 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.036 0.0442 0.5
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.6756 0.6756
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.036 0.0442 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.036 0.0442 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.036 0.0442 0.0442

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1400 nM Antiviral activity against HIV-1, IIIB, in MT-4 Cells ChEMBL. 8642565
Ki (binding) = 15 nM Binding affinity against HIV-1 protease ChEMBL. 8642565
Ki (binding) = 15 nM Binding affinity against HIV-1 protease ChEMBL. 8642565

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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