Detailed information for compound 290824

Basic information

Technical information
  • TDR Targets ID: 290824
  • Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(3S) -1,1-dioxothiolane-3-carbonyl]amino]-2-hydrox y-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro- 1H-isoquinoline-3-carboxamide
  • MW: 547.75 | Formula: C29H45N3O5S
  • H donors: 3 H acceptors: 5 LogP: 3.22 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]([C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
  • InChi: 1S/C29H45N3O5S/c1-29(2,3)31-28(35)25-16-21-11-7-8-12-22(21)17-32(25)18-26(33)24(15-20-9-5-4-6-10-20)30-27(34)23-13-14-38(36,37)19-23/h4-6,9-10,21-26,33H,7-8,11-19H2,1-3H3,(H,30,34)(H,31,35)/t21-,22+,23+,24-,25-,26+/m0/s1
  • InChiKey: OUVNHYJQZHXCCD-GKLJYDMOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-hydroxy-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
  • (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[[(3S)-1,1-dioxo-3-thiolanyl]-oxomethyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
  • (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbonylamino]-2-hydroxy-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
  • (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(3S)-1,1-diketothiolane-3-carbonyl]amino]-2-hydroxy-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
  • (3S,4aS,8aS)-N-(tert-Butyl)-2-[(2R,3S)-3-({[(3S)-1,1-dioxidotetrahydro-3-thienyl]carbonyl}amino)-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxamide
  • AIDS-045232
  • AIDS045232

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL No 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
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 %
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 %
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 %
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
Onchocerca volvulus 0.0104 0.0106 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0846 0.5264 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0538 0.312 1
Brugia malayi Dihydrofolate reductase 0.0846 0.5264 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0538 0.312 0.5
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0108 0.0131 0.0131
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1311 0.1311
Schistosoma mansoni lipoxygenase 0.0128 0.0267 0.0267
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0108 0.0131 0.0049
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0846 0.5264 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0538 0.312 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0128 0.0267 0.0313
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0538 0.312 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0846 0.5264 1
Echinococcus multilocularis dihydrofolate reductase 0.0846 0.5264 1
Loa Loa (eye worm) dihydrofolate reductase 0.0846 0.5264 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0104 0.0106 0.0106
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0846 0.5264 1
Schistosoma mansoni microsomal glutathione s-transferase 0.0108 0.0131 0.0131
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0538 0.312 0.5
Schistosoma mansoni dihydrofolate reductase 0.0846 0.5264 0.5264
Echinococcus granulosus dihydrofolate reductase 0.0846 0.5264 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0538 0.312 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0128 0.0267 0.0313
Brugia malayi dihydrofolate reductase family protein 0.0846 0.5264 1
Echinococcus granulosus microsomal glutathione S transferase 3 0.0108 0.0131 0.0049

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 200 nM Inhibition of HIV-1 Protease ChEMBL. No reference
IC50 (binding) = 200 nM Inhibition of HIV-1 Protease ChEMBL. No reference

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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