Detailed information for compound 222659

Basic information

Technical information
  • TDR Targets ID: 222659
  • Name: methyl (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1 -(methylamino)-1-oxopropan-2-yl]carbamoyl]-6- methyl-3-sulfanylheptanoate
  • MW: 424.554 | Formula: C21H32N2O5S
  • H donors: 2 H acceptors: 3 LogP: 2.68 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C[C@@H]([C@H](C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC)CC(C)C)S
  • InChi: 1S/C21H32N2O5S/c1-13(2)10-16(18(29)12-19(24)28-5)20(25)23-17(21(26)22-3)11-14-6-8-15(27-4)9-7-14/h6-9,13,16-18,29H,10-12H2,1-5H3,(H,22,26)(H,23,25)/t16-,17+,18+/m1/s1
  • InChiKey: BFLGZTXJYJUDGJ-SQNIBIBYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (3S,4S)-4-[[(1S)-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]carbamoyl]-6-methyl-3-sulfanyl-heptanoate
  • (3S,4S)-3-mercapto-4-[[[(1S)-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxoethyl]amino]-oxomethyl]-6-methylheptanoic acid methyl ester
  • methyl (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxo-propan-2-yl]carbamoyl]-6-methyl-3-sulfanyl-heptanoate
  • (3S,4S)-4-[[(1S)-2-keto-2-(methylamino)-1-p-anisyl-ethyl]carbamoyl]-3-mercapto-6-methyl-enanthic acid methyl ester
  • methyl (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-methylamino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate
  • methyl (3S,4S)-4-[[(1S)-1-[(4-methoxyphenyl)methyl]-2-methylamino-2-oxo-ethyl]carbamoyl]-6-methyl-3-sulfanyl-heptanoate
  • (3S,4S)-3-mercapto-4-[[[(1S)-1-[(4-methoxyphenyl)methyl]-2-methylamino-2-oxoethyl]amino]-oxomethyl]-6-methylheptanoic acid methyl ester
  • (3S,4S)-4-[[(1S)-2-keto-1-(4-methoxybenzyl)-2-methylamino-ethyl]carbamoyl]-3-mercapto-6-methyl-enanthic acid methyl ester
  • methyl (3S,4S)-4-[[(2S)-3-(4-methoxyphenyl)-1-methylamino-1-oxo-propan-2-yl]carbamoyl]-6-methyl-3-sulfanyl-heptanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) matrixin family protein 0.0064 0.2696 0.6904
Loa Loa (eye worm) hypothetical protein 0.008 0.3906 1
Onchocerca volvulus 0.0065 0.2787 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0032 0.0414 0.1018
Loa Loa (eye worm) hypothetical protein 0.0032 0.0414 0.1061
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.2316 0.831
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.5012 0.159
Schistosoma mansoni hypothetical protein 0.0165 1 1
Brugia malayi hypothetical protein 0.0065 0.2787 0.6849
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0032 0.0414 0.5
Brugia malayi Matrixin family protein 0.0064 0.2696 0.6626
Schistosoma mansoni hypothetical protein 0.0037 0.0795 0.0795
Mycobacterium leprae PROBABLE HYDROLASE 0.0032 0.0414 0.5
Schistosoma mansoni hypothetical protein 0.0067 0.2951 0.2951
Schistosoma mansoni hypothetical protein 0.0165 1 1
Onchocerca volvulus Matrilysin homolog 0.0058 0.2316 0.831
Loa Loa (eye worm) matrixin family protein 0.0058 0.2316 0.593
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.5012 0.159
Mycobacterium ulcerans hydrolase 0.0032 0.0414 0.5
Brugia malayi bZIP transcription factor family protein 0.0083 0.4069 1
Onchocerca volvulus 0.0037 0.0795 0.2851
Echinococcus multilocularis geminin 0.0165 1 1
Brugia malayi Hemopexin family protein 0.0037 0.0795 0.1953
Schistosoma mansoni jun-related protein 0.0067 0.2951 0.2951

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.1 nM Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase. ChEMBL. 8258825
IC50 (binding) = 3.1 nM Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase. ChEMBL. 8258825

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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