Compound Detail
CHEMBL3617405
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCNC(=O)Cc3ccccc3)C(=O)NO)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3617405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVPKYEATTXWJLC-AREMUKBSSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
3.32
ALogP
7
HBA
3
HBD
134.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.43 | 9.43 | 0.4 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.25 | nM | 9.6 | Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Da... | 26263024 |
| 72 kDa type IV collagenase | IC50 | = | 0.37 | nM | 9.43 | Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... | 26263024 |
| Matrix metalloproteinase-9 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... | 26263024 |
| Matrix metalloproteinase-14 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of recombinant human catalytic domain MMP14 using Mca-Lys-Pro-Leu-Gly... | 26263024 |
| Stromelysin-1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of recombinant human activated-MMP3 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... | 26263024 |
| Interstitial collagenase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... | 26263024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26263024 | 10.1021/acs.jmedchem.5b00367 | 72 kDa type IV collagenase | 1 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | Interstitial collagenase | 1 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | Stromelysin-1 | 1 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | Matrix metalloproteinase-9 | 1 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | Collagenase 3 | 1 |
| 26263024 | 10.1021/acs.jmedchem.5b00367 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine