Compound Detail
CHEMBL5268799
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COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCC3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5268799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCMWQLXHZKEHAD-AREMUKBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
4.04
ALogP
8
HBA
2
HBD
139.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 0.43 | nM | 9.37 | Inhibition of MMP-9 (unknown origin) | 33656892 |
| 72 kDa type IV collagenase | IC50 | = | 0.67 | nM | 9.17 | Inhibition of MMP-2 (unknown origin) | 33656892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33656892 | 10.1021/acs.jmedchem.0c01640 | 72 kDa type IV collagenase | 1 |
| 33656892 | 10.1021/acs.jmedchem.0c01640 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine