Detailed information for compound 309551

Basic information

Technical information
  • TDR Targets ID: 309551
  • Name: 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cy clohexylacetyl]amino]-3-methylbutanoyl]-4-qui nolin-4-yloxypyrrolidine-2-carbonyl]amino]cyc lopropane-1-carboxylic acid
  • MW: 621.724 | Formula: C33H43N5O7
  • H donors: 4 H acceptors: 7 LogP: 3.64 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(=O)O)Oc1ccnc2c1cccc2)C(C)C)C1CCCCC1
  • InChi: 1S/C33H43N5O7/c1-19(2)27(36-30(41)28(35-20(3)39)21-9-5-4-6-10-21)31(42)38-18-22(17-25(38)29(40)37-33(14-15-33)32(43)44)45-26-13-16-34-24-12-8-7-11-23(24)26/h7-8,11-13,16,19,21-22,25,27-28H,4-6,9-10,14-15,17-18H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)(H,43,44)/t22-,25+,27+,28+/m1/s1
  • InChiKey: WJUBXTHMPZQWRK-VUFXOVIRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(4-quinolyloxy)pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid
  • 1-[[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexyl-1-oxoethyl]amino]-3-methyl-1-oxobutyl]-4-(4-quinolyloxy)-2-pyrrolidinyl]-oxomethyl]amino]cyclopropanecarboxylic acid
  • 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexyl-ethanoyl]amino]-3-methyl-butanoyl]-4-quinolin-4-yloxy-pyrrolidin-2-yl]carbonylamino]cyclopropane-1-carboxylic acid
  • 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(4-quinolyloxy)prolyl]amino]cyclopropanecarboxylic acid
  • 1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(4-quinolyloxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
  • 1-[[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexyl-1-oxoethyl]amino]-3-methyl-1-oxobutyl]-4-(4-quinolyloxy)-2-pyrrolidinyl]-oxomethyl]amino]-1-cyclopropanecarboxylic acid
  • AIDS-212368
  • AIDS212368
  • L-Prolinamide, N-[(2S)-2-(acetylamino)-2-cyclohexylacetyl]-L-valyl-N-(1-carboxycyclopropyl)-4-(4-quinolinyloxy)-, (4R)-

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
Loa Loa (eye worm) matrix metalloproteinase 0.1334 0.2551 0.3835
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0165 0.0061 0.005
Echinococcus multilocularis adam 0.0244 0.0228 0.0218
Loa Loa (eye worm) hypothetical protein 0.0488 0.0749 0.1125
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.1571 0.3056 0.4588
Loa Loa (eye worm) hypothetical protein 0.0268 0.0279 0.042
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.021 0.0156 0.0436
Onchocerca volvulus 0.1334 0.2551 0.3936
Echinococcus granulosus adam 0.0244 0.0228 0.0218
Brugia malayi Disintegrin family protein 0.0142 0.0011 0.0005
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.0267 1
Loa Loa (eye worm) reprolysin 0.021 0.0156 0.0235
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0095 0.1027
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0262 0.0267 0.0402
Loa Loa (eye worm) hypothetical protein 0.1571 0.3056 0.4594
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1224 0.2317 0.692
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.1571 0.3056 0.5
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0187 0.0108 0.0291
Loa Loa (eye worm) hypothetical protein 0.1334 0.2551 0.3835
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0262 0.0267 0.039
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.021 0.0156 0.0145
Brugia malayi Hemopexin family protein 0.1706 0.3343 0.502
Brugia malayi Matrixin family protein 0.1334 0.2551 0.3828
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1554 0.3018 0.9025
Brugia malayi ADAM-TS Spacer 1 family protein 0.0268 0.0279 0.0408
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0244 0.0228 0.0653
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0165 0.0061 0.015
Onchocerca volvulus 0.1706 0.3343 0.5195
Loa Loa (eye worm) hypothetical protein 0.1554 0.3018 0.4537
Echinococcus granulosus subfamily M12B unassigned peptidase 0.021 0.0156 0.0145
Mycobacterium leprae PROBABLE HYDROLASE 0.1571 0.3056 0.5
Brugia malayi Matrixin family protein 0.326 0.6653 1
Schistosoma mansoni hypothetical protein 0.1706 0.3343 1
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0095 0.1027
Onchocerca volvulus Matrix metalloproteinase homolog 0.2906 0.5899 0.9258
Onchocerca volvulus Matrilysin homolog 0.3125 0.6366 1
Brugia malayi Matrixin family protein 0.1334 0.2551 0.3828
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.0267 1
Echinococcus multilocularis adam 17 protease 0.0187 0.0108 0.0097
Loa Loa (eye worm) matrixin family protein 0.326 0.6653 1
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.0267 1
Loa Loa (eye worm) hypothetical protein 0.1334 0.2551 0.3835
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.095 0.1732 0.5164
Brugia malayi Matrixin family protein 0.1334 0.2551 0.3828
Brugia malayi hypothetical protein 0.0244 0.0228 0.0332
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0223 0.0183 0.0517
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0165 0.0061 0.005
Loa Loa (eye worm) hypothetical protein 0.0157 0.0043 0.0065
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.0267 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.4831 1 1
Echinococcus granulosus adam 17 protease 0.0267 0.0277 0.0266
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.021 0.0156 0.0436
Mycobacterium ulcerans hydrolase 0.1571 0.3056 0.5
Brugia malayi Matrixin family protein 0.1334 0.2551 0.3828
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.0267 1
Onchocerca volvulus Matrilysin homolog 0.1334 0.2551 0.3936
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0212 0.016 0.015
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.0267 1
Loa Loa (eye worm) matrixin family protein 0.2906 0.5899 0.8867
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0212 0.016 0.015

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 22 uM Inhibitory activity against hepatitis C virus NS3 protease ChEMBL. 14695826
IC50 (binding) = 22 uM Inhibitory activity against hepatitis C virus NS3 protease ChEMBL. 14695826

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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