Compound Detail
CHEMBL497772
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
COc1c(Br)ccc2oc(COc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
Basic Information
| ChEMBL ID | CHEMBL497772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQIFSUSWYMDFOC-AREMUKBSSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
602.5
MW (Da)
6.15
ALogP
6
HBA
2
HBD
115.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of MMP13 | 18790648 |
| Neutrophil collagenase | IC50 | = | 42.0 | nM | 7.38 | Inhibition of MMP8 | 18790648 |
| Stromelysin-1 | IC50 | = | 81.0 | nM | 7.09 | Inhibition of MMP3 | 18790648 |
| 72 kDa type IV collagenase | IC50 | = | 135.0 | nM | 6.87 | Inhibition of MMP2 | 18790648 |
| Matrilysin | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of MMP7 | 18790648 |
| Matrix metalloproteinase-14 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of MMP14 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18790648 | 10.1016/j.bmc.2008.08.058 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrilysin | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Neutrophil collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine