Detailed information for compound 56563

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.514 | Formula: C22H33N3O6
  • H donors: 4 H acceptors: 5 LogP: 2.43 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C[C@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(=O)OC)CC(C)C)CC(C)C
  • InChi: 1S/C22H33N3O6/c1-13(2)10-16(12-19(26)25-30)20(27)24-18(11-14(3)4)21(28)23-17-8-6-15(7-9-17)22(29)31-5/h6-9,13-14,16,18,30H,10-12H2,1-5H3,(H,23,28)(H,24,27)(H,25,26)/t16-,18+/m1/s1
  • InChiKey: CEEASCNCHQSPKF-AEFFLSMTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL No references
Homo sapiens matrix metallopeptidase 3 (stromelysin 1, progelatinase) Starlite/ChEMBL No references
Homo sapiens matrix metallopeptidase 7 (matrilysin, uterine) 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 matrix metallopeptidase 7 M10 family matrix metallopeptidase 7 (matrilysin, uterine) 267 aa 234 aa 41.0 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 3 (stromelysin 1, progelatinase) 477 aa 431 aa 34.6 %
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
Mycobacterium tuberculosis Long conserved protein 0.0262 0.2613 0.5
Mycobacterium ulcerans transglutaminase family protein 0.0262 0.2613 0.5
Giardia lamblia Hypothetical protein 0.0262 0.2613 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0262 0.2613 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0262 0.2613 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.0262 0.2613 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0262 0.2613 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.0262 0.2613 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0262 0.2613 0.5
Brugia malayi Thioredoxin family protein 0.0262 0.2613 0.5
Mycobacterium ulcerans hypothetical protein 0.0262 0.2613 0.5
Mycobacterium ulcerans hypothetical protein 0.0262 0.2613 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0262 0.2613 0.5
Mycobacterium tuberculosis Conserved protein 0.0262 0.2613 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0269 0.2892 1
Schistosoma mansoni hypothetical protein 0.0262 0.2613 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0269 0.2892 1
Giardia lamblia Transglutaminase/protease, putative 0.0262 0.2613 0.5
Loa Loa (eye worm) matrixin family protein 0.0195 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.23 nM Inhibition of matrilysin, matrix metalloproteinase-7 ChEMBL. No reference
IC50 (binding) = 0.23 nM Inhibition of matrilysin, matrix metalloproteinase-7 ChEMBL. No reference
IC50 (binding) = 0.8 nM Inhibition of human fibroblast stromelysin, matrix metalloproteinase-3 ChEMBL. No reference
IC50 (binding) = 0.8 nM Inhibition of human fibroblast stromelysin, matrix metalloproteinase-3 ChEMBL. No reference
IC50 (binding) = 6.9 nM Inhibition of human fibroblast collagenase, matrix metalloproteinase-1 ChEMBL. No reference
IC50 (binding) = 6.9 nM Inhibition of human fibroblast collagenase, matrix metalloproteinase-1 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.