Detailed information for compound 116605

Basic information

Technical information
  • TDR Targets ID: 116605
  • Name: (2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-o xo-1-(pyridin-2-ylmethylamino)propan-2-yl]-2- (2-methylpropyl)butanediamide
  • MW: 465.545 | Formula: C25H31N5O4
  • H donors: 5 H acceptors: 5 LogP: 1.88 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)Cc1c[nH]c2c1cccc2)CC(C)C
  • InChi: 1S/C25H31N5O4/c1-16(2)11-17(13-23(31)30-34)24(32)29-22(25(33)28-15-19-7-5-6-10-26-19)12-18-14-27-21-9-4-3-8-20(18)21/h3-10,14,16-17,22,27,34H,11-13,15H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)/t17-,22+/m1/s1
  • InChiKey: FNRRTPCWYWKARV-VGSWGCGISA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-2-[2-(hydroxyamino)-2-oxo-ethyl]-N-[(1S)-1-(1H-indol-3-ylmethyl)-2-oxo-2-(2-pyridylmethylamino)ethyl]-4-methyl-pentanamide
  • (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(1S)-1-(1H-indol-3-ylmethyl)-2-oxo-2-(2-pyridylmethylamino)ethyl]-4-methylpentanamide
  • (2R)-2-[2-(hydroxyamino)-2-keto-ethyl]-N-[(1S)-1-(1H-indol-3-ylmethyl)-2-keto-2-(2-pyridylmethylamino)ethyl]-4-methyl-valeramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 8 (neutrophil collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV 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
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein, conserved 0.0204 0.5355 0.5
Loa Loa (eye worm) matrixin family protein 0.0165 0.141 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0204 0.5355 0.5
Brugia malayi Matrixin family protein 0.0165 0.141 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0204 0.5355 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0152 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0204 0.5355 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0204 0.5355 0.5
Giardia lamblia Rrm3p helicase 0.0204 0.5355 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0204 0.5355 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0204 0.5355 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0204 0.5355 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0204 0.5355 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0249 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0204 0.5355 0.5
Schistosoma mansoni hypothetical protein 0.0204 0.5355 0.5
Onchocerca volvulus Matrilysin homolog 0.0152 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.43 nM The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloproteinase-8) ChEMBL. 9457244
Ki (binding) = 0.43 nM The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloproteinase-8) ChEMBL. 9457244
Ki (binding) = 0.54 nM Binding affinity towards 72 kDa gelatinase (Matrix metalloproteinase-2) ChEMBL. 9457244
Ki (binding) = 0.54 nM Binding affinity towards 72 kDa gelatinase (Matrix metalloproteinase-2) ChEMBL. 9457244
Ki (binding) = 0.68 nM The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloproteinase-9) ChEMBL. 9457244
Ki (binding) = 0.68 nM The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloproteinase-9) ChEMBL. 9457244
Ki (binding) = 57 nM The compound was tested for its binding affinity towards stromelysin. ChEMBL. 9457244

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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