Compound Detail
CHEMBL296327
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COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL296327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLEKQCRHVLOQSA-RUZDIDTESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
3.55
ALogP
4
HBA
3
HBD
108.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.65 | nM | 9.19 | Inhibitory activity against Matrix metalloprotease-2 (concentration required for... | 10346925 |
| Matrix metalloproteinase-9 | IC50 | = | 8.2 | nM | 8.09 | Inhibitory activity against Matrix metalloprotease-9 (concentration required for... | 10346925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10346925 | 10.1021/jm980514x | Matrix metalloproteinase-9 | 1 |
| 10346925 | 10.1021/jm980514x | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine