Detailed information for compound 170911

Basic information

Technical information
  • TDR Targets ID: 170911
  • Name: (2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-p henylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1 R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)a mino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-c arbonyl]amino]ethyl]-5,5-dimethyl-1,3-thiazol idine-4-carboxamide
  • MW: 907.154 | Formula: C48H58N8O6S2
  • H donors: 8 H acceptors: 6 LogP: 4.1 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)Cc1ccccc1
  • InChi: 1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
  • InChiKey: RSEVSRUJHNNIBW-UWLABFHASA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
  • (2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(1-oxo-2-phenylethyl)amino]ethyl]-N-[2-[[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(1-oxo-2-phenylethyl)amino]ethyl]-5,5-dimethyl-4-thiazolidinyl]-oxomethyl]amino]ethyl]-5,5-dimethyl-4-thiazolidinecarboxamide
  • (2R,4S)-N-[2-[[(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-(2-phenylethanoylamino)-2-(phenylmethylamino)ethyl]-1,3-thiazolidin-4-yl]carbonylamino]ethyl]-5,5-dimethyl-2-[(1R)-2-oxo-1-(2-phenylethanoylamino)-2-(phenylmethylamino)ethyl]-1,3-thiazolidine-4-carboxamide
  • (2R,4S)-2-[(1R)-2-(benzylamino)-2-keto-1-[(2-phenylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-keto-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
  • (2R,4S)-N-[2-[[(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-[(2-phenylacetyl)amino]-2-(phenylmethylamino)ethyl]1,3-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-2-[(1R)-2-oxo-1-[(2-phenylacetyl)amino]-2-(phenylmethylamino)ethyl]-1,3-thiazolidine-4-carboxamide
  • (2R,4S)-N-[2-[[(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-[(2-phenylacetyl)amino]-2-(phenylmethylamino)ethyl]thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-2-[(1R)-2-oxo-1-[(2-phenylacetyl)amino]-2-(phenylmethylamino)ethyl]thiazolidine-4-carboxamide
  • (2R,4S)-N-[2-[[[(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-[(1-oxo-2-phenylethyl)amino]-2-(phenylmethylamino)ethyl]-4-thiazolidinyl]-oxomethyl]amino]ethyl]-5,5-dimethyl-2-[(1R)-2-oxo-1-[(1-oxo-2-phenylethyl)amino]-2-(phenylmethylamino)ethyl]-4-thiazolidinecarboxamide
  • 142762-74-1
  • Penicillin Et(NH)2 Sym dimer
  • [2R-[2.alpha.(R*),4.beta.]]-4,4'-[1,2-Ethanediylbis(aminocarbonyl)]bis[N-benzyl-5,5-dimethyl-.alpha.[(phenylacetyl)amino]-2-thiazolidineacetamide]
  • (2R-(2alpha(R),4beta))-4,4'-(1,2-Ethanediylbis(aminocarbonyl))bis(N-benzyl-5,5-dimethyl-alpha((phenylacetyl)amino)-2-thiazolidineacetamide)
  • 2-Thiazolidineacetamide, 4,4'-(1,2-ethanediylbis(iminocarbonyl))bis(5,5-dimethyl-alpha-((phenylacetyl)amino)-N-(phenylmethyl)-, (2R-(2alpha(R*),4beta(2'R*(R*),4'S*)))-
  • penicillin deriv. 4
  • 2-Thiazolidineacetamide, 4,4'-[1,2-ethanediylbis(iminocarbonyl)]bis[5,5-dimethyl-.alpha.-[(phenylacetyl)amino]-N-(phenylmethyl)-, [2R-[2.alpha.(R*),4.beta.[2'R*(R*),4'S*]]]-
  • AIDS-004964
  • AIDS004964

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
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 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
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 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.506 0.3209 0.3209
Echinococcus multilocularis maternal embryonic leucine zipper kinase 1.0157 0.663 1
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 1.5179 1 1
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.506 0.3209 0.0074
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.0839 0.0839
Schistosoma mansoni serine/threonine protein kinase 0.506 0.3209 0.3209
Schistosoma mansoni hypothetical protein 0.5022 0.3183 0.3183
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.506 0.3209 0.0074
Schistosoma mansoni serine/threonine protein kinase 0.506 0.3209 0.3209
Schistosoma mansoni hypothetical protein 0.5022 0.3183 0.3183
Schistosoma mansoni serine/threonine protein kinase 0.506 0.3209 0.3209
Echinococcus multilocularis calcium activated potassium channel 0.506 0.3209 0.0074
Echinococcus granulosus maternal embryonic leucine zipper kinase 1.0157 0.663 1
Trichomonas vaginalis CAMK family protein kinase 1.5179 1 1
Schistosoma mansoni serine/threonine kinase 1.5179 1 1
Schistosoma mansoni serine/threonine protein kinase 0.506 0.3209 0.3209

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.06 uM Inhibitory effects on HIV-1 induced syncytium formation in C8166 cells ChEMBL. 8230098
EC50 (functional) = 0.29 uM Compound was tested for effective concentration against MT-4 cell line ChEMBL. 7966131
EC50 (functional) = 0.29 uM Antiviral activity of the compound was tested against HIV-1 in MT-4 cells ChEMBL. No reference
EC50 (functional) = 0.29 uM Inhibition of cytopathic effect of HIV-1 strain RF in MT-4 cell culture ChEMBL. 8230098
EC50 (functional) = 0.29 uM Inhibition of cytopathic effect of HIV-1 in MT-4 cells ChEMBL. 8230099
EC50 (functional) = 0.29 uM Compound was tested for effective concentration against MT-4 cell line ChEMBL. 7966131
EC50 (functional) = 0.29 uM Antiviral activity of the compound was tested against HIV-1 in MT-4 cells ChEMBL. No reference
EC50 (functional) = 0.29 uM Inhibition of cytopathic effect of HIV-1 strain RF in MT-4 cell culture ChEMBL. 8230098
EC50 (functional) = 0.29 uM Inhibition of cytopathic effect of HIV-1 in MT-4 cells ChEMBL. 8230099
IC50 (binding) = 0.9 nM The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity ChEMBL. No reference
IC50 (binding) = 0.9 nM Inhibitory activity against HIV-1 Protease ChEMBL. 8230098
IC50 (binding) = 0.9 nM Inhibitory activity towards HIV-1 protease ChEMBL. 1501235
IC50 (binding) = 0.9 nM The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity ChEMBL. No reference
IC50 (binding) = 0.9 nM Inhibitory activity against HIV-1 Protease ChEMBL. 8230098
IC50 (binding) = 0.9 nM Inhibitory activity towards HIV-1 protease ChEMBL. 1501235
IC50 (binding) = 0.0009 uM In vitro inhibitory activity against HIV proteinase ChEMBL. 7966131
IC50 (binding) = 0.0009 uM Inhibitory activity against HIV-1 protease. ChEMBL. 8230099
IC50 (binding) = 0.0009 uM In vitro inhibitory activity against HIV proteinase ChEMBL. 7966131
IC50 (binding) = 0.0009 uM Inhibitory activity against HIV-1 protease. ChEMBL. 8230099

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7966131

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

4 literature references were collected for this gene.

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