Detailed information for compound 112853

Basic information

Technical information
  • TDR Targets ID: 112853
  • Name: (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropano ylamino)pyridin-1-yl]acetyl]amino]-4-oxobutan oic acid
  • MW: 413.424 | Formula: C21H23N3O6
  • H donors: 3 H acceptors: 6 LogP: 0.45 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C[C@H](CC(=O)O)NC(=O)Cn1c(C)ccc(c1=O)NC(=O)CCc1ccccc1
  • InChi: 1S/C21H23N3O6/c1-14-7-9-17(23-18(26)10-8-15-5-3-2-4-6-15)21(30)24(14)12-19(27)22-16(13-25)11-20(28)29/h2-7,9,13,16H,8,10-12H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t16-/m0/s1
  • InChiKey: DRLBXVMUDMSNRF-INIZCTEOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-3-[[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)-1-pyridyl]acetyl]amino]-4-oxo-butanoic acid
  • (3S)-3-[[2-[6-methyl-2-oxo-3-[(1-oxo-3-phenylpropyl)amino]-1-pyridyl]-1-oxoethyl]amino]-4-oxobutanoic acid
  • (3S)-3-[2-[6-methyl-2-oxo-3-(3-phenylpropanoylamino)pyridin-1-yl]ethanoylamino]-4-oxo-butanoic acid
  • (3S)-3-[[2-[3-(hydrocinnamoylamino)-2-keto-6-methyl-1-pyridyl]acetyl]amino]-4-keto-butyric acid
  • (3S)-4-keto-3-[[2-[2-keto-6-methyl-3-(3-phenylpropanoylamino)-1-pyridyl]acetyl]amino]butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No 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
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.04 1 1
Brugia malayi Carboxylesterase family protein 0.04 1 1
Echinococcus granulosus carboxylesterase 5A 0.04 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.04 1 1
Echinococcus multilocularis caspase 2 0.0071 0.0109 0.0109
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0068 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.04 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0068 0 0.5
Echinococcus granulosus acetylcholinesterase 0.04 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0068 0 0.5
Loa Loa (eye worm) carboxylesterase 0.04 1 1
Echinococcus granulosus acetylcholinesterase 0.04 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0068 0 0.5
Echinococcus granulosus caspase 2 0.0071 0.0109 0.0109
Echinococcus multilocularis carboxylesterase 5A 0.04 1 1
Loa Loa (eye worm) hypothetical protein 0.04 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0068 0 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0071 0.0109 0.0109
Loa Loa (eye worm) hypothetical protein 0.04 1 1
Brugia malayi Cell death protein 3 precursor 0.0071 0.0109 0.0109
Onchocerca volvulus Cell death protein 3 homolog 0.0071 0.0109 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0109 0.0109
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.04 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0068 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3500 nM Inhibition of IL-1 beta converting enzyme ChEMBL. No reference
Ki (binding) = 3500 nM Inhibition of IL-1 beta converting enzyme ChEMBL. No reference

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

No literature references available for this target.

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