Detailed information for compound 308284

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.387 | Formula: C19H21N3O5
  • H donors: 5 H acceptors: 5 LogP: 2.19 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C)Cc1ccc(cc1)O
  • InChi: 1S/C19H21N3O5/c1-12(14-5-3-2-4-6-14)20-17(24)16(21-18(25)19(26)22-27)11-13-7-9-15(23)10-8-13/h2-10,12,16,23,27H,11H2,1H3,(H,20,24)(H,21,25)(H,22,26)/t12-,16-/m0/s1
  • InChiKey: MKXCYCNTSAOKDX-LRDDRELGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Loa Loa (eye worm) hypothetical protein 0.0147 0.7609 0.6417
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0171 0.9843 0.9343
Trichomonas vaginalis immunophilin, putative 0.0171 0.9843 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0105 0.3607 1
Loa Loa (eye worm) matrixin family protein 0.0115 0.4509 0.1446
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0171 0.9843 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0171 0.9843 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0171 0.9843 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0171 0.9843 0.9343
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0171 0.9843 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0171 0.9843 0.9343
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0171 0.9843 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0171 0.9843 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0172 1 1
Onchocerca volvulus Matrilysin homolog 0.0105 0.3607 1
Schistosoma mansoni immunophilin 0.0171 0.9843 1
Leishmania major peptidylprolyl isomerase-like protein 0.0171 0.9843 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0171 0.9843 0.5
Schistosoma mansoni immunophilin 0.0171 0.9843 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0171 0.9843 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0171 0.9843 0.5
Leishmania major fk506-binding protein 1-like protein 0.0171 0.9843 0.5
Brugia malayi Matrixin family protein 0.0115 0.4509 0.4581
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0171 0.9843 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0171 0.9843 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0171 0.9843 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0171 0.9843 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0171 0.9843 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0171 0.9843 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0171 0.9843 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0171 0.9843 0.5
Loa Loa (eye worm) FKBP5 protein 0.0171 0.9843 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0171 0.9843 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0171 0.9843 1
Echinococcus multilocularis fk506 binding protein 0.0171 0.9843 0.9343
Schistosoma mansoni immunophilin 0.0147 0.7609 0.773
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0171 0.9843 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0171 0.9843 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Percent remaining enzyme activity (RA) in human gelatinase B (matrix metalloproteinase-9) ChEMBL. 11958997
Inhibition (binding) = 0 % Percent remaining enzyme activity (RA) in neutrophil collagenase (matrix metalloproteinase-8) ChEMBL. 11958997
Inhibition (binding) = 0 % Percent remaining enzyme activity (RA) in human gelatinase B (matrix metalloproteinase-9) ChEMBL. 11958997
Inhibition (binding) = 0 % Percent remaining enzyme activity (RA) in neutrophil collagenase (matrix metalloproteinase-8) ChEMBL. 11958997
Inhibition (binding) = 54 % Percent remaining enzyme activity (RA) in catalytic domains of the membrane type MT1-MMP (matrix metalloproteinase-14) ChEMBL. 11958997
Inhibition (binding) = 54 % Percent remaining enzyme activity (RA) in catalytic domains of the membrane type MT1-MMP (matrix metalloproteinase-14) ChEMBL. 11958997
Ki (binding) = 0.25 uM Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloproteinase-8) ChEMBL. 11958997
Ki (binding) = 0.25 uM Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloproteinase-8) ChEMBL. 11958997
Ki (binding) = 0.6 uM Inhibitory activity against human gelatinase B (matrix metalloproteinase-9) ChEMBL. 11958997
Ki (binding) = 0.6 uM Inhibitory activity against human gelatinase B (matrix metalloproteinase-9) ChEMBL. 11958997

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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