Detailed information for compound 67850

Basic information

Technical information
  • TDR Targets ID: 67850
  • Name: [(1S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1 -(methylamino)-1-oxopropan-2-yl]amino]-4-meth yl-1-oxopentan-2-yl]amino]ethyl]phosphonic ac id
  • MW: 429.448 | Formula: C19H32N3O6P
  • H donors: 5 H acceptors: 5 LogP: -1.4 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)[C@@H](NC(=O)[C@@H](N[C@@H](P(=O)(O)O)C)CC(C)C)Cc1ccc(cc1)OC
  • InChi: 1S/C19H32N3O6P/c1-12(2)10-16(21-13(3)29(25,26)27)19(24)22-17(18(23)20-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,21H,10-11H2,1-5H3,(H,20,23)(H,22,24)(H2,25,26,27)/t13-,16-,17-/m0/s1
  • InChiKey: MMBCXXJTXPVZHP-JQFCIGGWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1S)-1-[[(1S)-1-[[(1S)-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]ethyl]phosphonic acid
  • [(1S)-1-[[(1S)-1-[[[(1S)-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxoethyl]amino]-oxomethyl]-3-methylbutyl]amino]ethyl]phosphonic acid
  • [(1S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxo-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]ethyl]phosphonic acid
  • [(1S)-1-[[(1S)-1-[[(1S)-2-keto-2-(methylamino)-1-p-anisyl-ethyl]carbamoyl]-3-methyl-butyl]amino]ethyl]phosphonic acid
  • [(1S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-methylamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]ethyl]phosphonic acid
  • [(1S)-1-[[(1S)-1-[[(1S)-1-[(4-methoxyphenyl)methyl]-2-methylamino-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]ethyl]phosphonic acid
  • [(1S)-1-[[(1S)-1-[[[(1S)-1-[(4-methoxyphenyl)methyl]-2-methylamino-2-oxoethyl]amino]-oxomethyl]-3-methylbutyl]amino]ethyl]phosphonic acid
  • [(1S)-1-[[(1S)-1-[[(1S)-2-keto-1-(4-methoxybenzyl)-2-methylamino-ethyl]carbamoyl]-3-methyl-butyl]amino]ethyl]phosphonic acid
  • [(1S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-methylamino-1-oxo-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]ethyl]phosphonic acid

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
Brugia malayi Carboxylesterase family protein 0.2504 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.2504 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2504 1 1
Loa Loa (eye worm) hypothetical protein 0.0423 0.156 0.156
Echinococcus multilocularis carboxylesterase 5A 0.2504 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.0081 0.0518
Brugia malayi Matrixin family protein 0.0064 0.0102 0.0102
Onchocerca volvulus 0.0423 0.156 1
Echinococcus multilocularis acetylcholinesterase 0.2504 1 1
Loa Loa (eye worm) hypothetical protein 0.0423 0.156 0.156
Brugia malayi Carboxylesterase family protein 0.0423 0.156 0.156
Onchocerca volvulus Matrilysin homolog 0.0058 0.0081 0.0518
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0423 0.156 0.5
Loa Loa (eye worm) hypothetical protein 0.2504 1 1
Schistosoma mansoni acetylcholinesterase 0.0423 0.156 0.156
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0423 0.156 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0423 0.156 0.156
Echinococcus granulosus acetylcholinesterase 0.2504 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0423 0.156 0.156
Schistosoma mansoni BC026374 protein (S09 family) 0.0423 0.156 0.156
Loa Loa (eye worm) hypothetical protein 0.0423 0.156 0.156
Loa Loa (eye worm) carboxylesterase 0.0423 0.156 0.156
Onchocerca volvulus 0.0423 0.156 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0423 0.156 0.156
Echinococcus granulosus neuroligin 0.0423 0.156 0.156
Brugia malayi hypothetical protein 0.0423 0.156 0.156
Loa Loa (eye worm) carboxylesterase 0.2504 1 1
Loa Loa (eye worm) matrixin family protein 0.0058 0.0081 0.0081
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.0232 0.0232
Echinococcus multilocularis BC026374 protein (S09 family) 0.0423 0.156 0.156
Echinococcus multilocularis acetylcholinesterase 0.2504 1 1
Loa Loa (eye worm) matrixin family protein 0.0064 0.0102 0.0102
Mycobacterium ulcerans carboxylesterase, LipT 0.0423 0.156 0.5
Brugia malayi Carboxylesterase family protein 0.0423 0.156 0.156
Echinococcus granulosus para nitrobenzyl esterase 0.0423 0.156 0.156
Echinococcus multilocularis para nitrobenzyl esterase 0.0423 0.156 0.156
Mycobacterium tuberculosis Carboxylesterase LipT 0.0423 0.156 0.5
Schistosoma mansoni gliotactin 0.0423 0.156 0.156
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.0423 0.156 0.156
Trichomonas vaginalis spcc417.12 protein, putative 0.0423 0.156 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0423 0.156 0.156
Brugia malayi Carboxylesterase family protein 0.0423 0.156 0.156
Loa Loa (eye worm) hypothetical protein 0.0423 0.156 0.156
Onchocerca volvulus 0.0423 0.156 1
Loa Loa (eye worm) hypothetical protein 0.2504 1 1
Brugia malayi Carboxylesterase family protein 0.0423 0.156 0.156
Echinococcus granulosus carboxylesterase 5A 0.2504 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0423 0.156 0.156
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0423 0.156 0.5
Onchocerca volvulus 0.0423 0.156 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0423 0.156 0.156
Echinococcus granulosus acetylcholinesterase 0.2504 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0423 0.156 0.156
Loa Loa (eye worm) hypothetical protein 0.0423 0.156 0.156
Onchocerca volvulus 0.0423 0.156 1
Loa Loa (eye worm) carboxylesterase 0.0423 0.156 0.156
Echinococcus multilocularis neuroligin 0.0423 0.156 0.156
Loa Loa (eye worm) hypothetical protein 0.0423 0.156 0.156

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.26 uM Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase ChEMBL. 8289190
IC50 (binding) = 0.26 uM Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase ChEMBL. 8289190

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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