Detailed information for compound 206636

Basic information

Technical information
  • TDR Targets ID: 206636
  • Name: (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S )-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl) -4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-y l]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-meth yl-1-oxobutan-2-yl]carbamate
  • MW: 781.016 | Formula: C41H60N6O7S
  • H donors: 4 H acceptors: 5 LogP: 5.43 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OC)CN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1csc(n1)C(C)C)O
  • InChi: 1S/C41H60N6O7S/c1-26(2)36(44-40(51)54-24-30-25-55-39(42-30)27(3)4)38(50)43-31(19-28-13-11-10-12-14-28)33(48)23-47-18-17-46(22-32(47)37(49)45-41(5,6)7)21-29-15-16-34(52-8)35(20-29)53-9/h10-16,20,25-27,31-33,36,48H,17-19,21-24H2,1-9H3,(H,43,50)(H,44,51)(H,45,49)/t31-,32-,33+,36-/m0/s1
  • InChiKey: QPFPDOURDZVTNT-IEFDIXSJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2-isopropylthiazol-4-yl)methyl N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[[(1S,2R)-1-benzyl-3-[(2S)-2-[(tert-butylamino)-oxomethyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-piperazinyl]-2-hydroxypropyl]amino]-oxomethyl]-2-methylpropyl]carbamic acid (2-isopropyl-4-thiazolyl)methyl ester
  • (2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamate
  • N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)-4-veratryl-piperazino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamic acid (2-isopropylthiazol-4-yl)methyl ester
  • (2-isopropylthiazol-4-yl)methyl N-[(1S)-1-[[(1S,2R)-3-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-hydroxy-1-(phenylmethyl)propyl]carbamoyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[[(1S,2R)-3-[(2S)-2-[(tert-butylamino)-oxomethyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-piperazinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]-oxomethyl]-2-methylpropyl]carbamic acid (2-isopropyl-4-thiazolyl)methyl ester
  • N-[(1S)-1-[[(1S,2R)-1-(benzyl)-3-[(2S)-2-(tert-butylcarbamoyl)-4-(3,4-dimethoxybenzyl)piperazin-1-yl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamic acid (2-isopropylthiazol-4-yl)methyl ester
  • (2S)-N-((1S,2R)-3-{4-[(3,4-Dimethoxyphenyl)methyl]-2(S)-[N-(tert-butyl)carbamoyl]piperazinyl}-2-hydroxy-1-benzylpropyl)-3-methyl-2-({[2-(methylethyl)(1,3-thiazol-4-yl)]methoxy}carbonylamino)butanamide
  • AIDS-071436
  • AIDS071436

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae probable zinc metalloprotease 0.0036 0.053 0.5
Loa Loa (eye worm) hypothetical protein 0.0222 0.9349 0.9344
Loa Loa (eye worm) DOMON domain-containing protein 0.0035 0.0469 0.0386
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0026 0.0086 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.0036 0.053 0.1473
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0036 0.053 0.0533
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0026 0.0086 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0026 0.0086 0.00000077447
Onchocerca volvulus 0.0035 0.0469 0.0413
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0222 0.9349 0.9393
Schistosoma mansoni hypothetical protein 0.0037 0.0593 0.0596
Toxoplasma gondii peptidase family M13 protein 0.0036 0.053 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0026 0.0086 0.5
Loa Loa (eye worm) hypothetical protein 0.0222 0.9349 0.9344
Onchocerca volvulus 0.0203 0.8484 0.9066
Loa Loa (eye worm) hypothetical protein 0.0027 0.0116 0.003
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0234 0.9954 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0026 0.0086 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0469 0.0386
Loa Loa (eye worm) hypothetical protein 0.0064 0.1843 0.1772
Brugia malayi Peptidase family M1 containing protein 0.009 0.3101 0.3041
Loa Loa (eye worm) hypothetical protein 0.0036 0.053 0.0448
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0045 0.0952 0.0956
Schistosoma mansoni hypothetical protein 0.0037 0.0593 0.0596
Onchocerca volvulus 0.0222 0.9349 1
Brugia malayi Muscle positioning protein 4 0.0035 0.0469 0.0386
Echinococcus multilocularis MAM 0.0037 0.0593 0.1681
Loa Loa (eye worm) hypothetical protein 0.0027 0.0116 0.003
Loa Loa (eye worm) hypothetical protein 0.0036 0.053 0.0448
Loa Loa (eye worm) hypothetical protein 0.0027 0.0116 0.003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0086 0.00000077447
Brugia malayi SEA domain containing protein 0.0035 0.0469 0.0386
Mycobacterium ulcerans zinc metalloprotease 0.0036 0.053 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0026 0.0086 0.5
Onchocerca volvulus 0.0037 0.0593 0.0547
Schistosoma mansoni hypothetical protein 0.0035 0.0469 0.0471
Echinococcus granulosus aminopeptidase N 0.009 0.3101 1
Brugia malayi hypothetical protein 0.0037 0.0593 0.0511
Loa Loa (eye worm) TK/ALK protein kinase 0.0037 0.0593 0.0511
Trypanosoma brucei Aminopeptidase M1, putative 0.0026 0.0086 0.5
Onchocerca volvulus 0.0035 0.0469 0.0413
Echinococcus granulosus MAM 0.0037 0.0593 0.1681
Onchocerca volvulus 0.009 0.3101 0.3254
Loa Loa (eye worm) peptidase family M13 containing protein 0.0026 0.0086 0.00000077447
Onchocerca volvulus 0.0035 0.0469 0.0413
Loa Loa (eye worm) hypothetical protein 0.0037 0.0593 0.0511
Loa Loa (eye worm) hypothetical protein 0.0036 0.053 0.0448
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0235 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0026 0.0086 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0593 0.0511
Loa Loa (eye worm) hypothetical protein 0.0037 0.0593 0.0511
Onchocerca volvulus 0.0035 0.0469 0.0413
Brugia malayi Protein kinase domain containing protein 0.0037 0.0593 0.0511
Echinococcus multilocularis endothelin converting enzyme 1 0.0036 0.053 0.1473
Loa Loa (eye worm) hypothetical protein 0.0026 0.0086 0.00000077447
Loa Loa (eye worm) hypothetical protein 0.0027 0.0116 0.003
Brugia malayi Trypsin family protein 0.0222 0.9349 0.9344
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0026 0.0086 0.0087
Loa Loa (eye worm) hypothetical protein 0.0081 0.2659 0.2595
Loa Loa (eye worm) hypothetical protein 0.0027 0.0116 0.003
Loa Loa (eye worm) hypothetical protein 0.0035 0.0469 0.0386
Trypanosoma cruzi aminopeptidase, putative 0.0026 0.0086 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0026 0.0086 0.5
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0036 0.053 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0086 0.00000077447
Loa Loa (eye worm) peptidase family M1 containing protein 0.0073 0.2285 0.2218
Onchocerca volvulus 0.0037 0.0593 0.0547
Echinococcus multilocularis aminopeptidase N 0.009 0.3101 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0026 0.0086 0.5
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0036 0.053 0.0448
Brugia malayi Peptidase family M13 containing protein 0.0036 0.053 0.0448
Entamoeba histolytica aminopeptidase, putative 0.0026 0.0086 0.5
Onchocerca volvulus 0.0035 0.0469 0.0413
Loa Loa (eye worm) hypothetical protein 0.0027 0.0116 0.003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0086 0.00000077447

Activities

Activity type Activity value Assay description Source Reference
CCIC50 (functional) = 18 uM Cytotoxicity against MT-4 cells was determined by using cytopathic effect assay ChEMBL. 9934466
CCIC50 (functional) = 18 uM Cytotoxicity against MT-4 cells was determined by using cytopathic effect assay ChEMBL. 9934466
EC50 (functional) = 0.017 uM Anti-HIV activity was determined in MT-4 cells in the presence of 0% human serum using cytopathic effect assay ChEMBL. 9934466
EC50 (functional) = 0.046 uM Anti-HIV activity was determined in MT-4 cells in the presence of 50% human serum using cytopathic effect assay ChEMBL. 9934466
Inhibition (binding) = 62 % Inhibition of HIV protease at 0.5 nM ChEMBL. 9934466
Inhibition (binding) = 62 % Inhibition of HIV protease at 0.5 nM ChEMBL. 9934466

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.