Compound Detail
CHEMBL341570
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COc1ccc(S(=O)(=O)N2C[C@@H](O)CS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL341570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHBFOOOWLVWQFO-MFKMUULPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
-0.87
ALogP
8
HBA
3
HBD
150.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.3 | nM | 8.89 | In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13). | 10579818 |
| Interstitial collagenase | IC50 | = | 1.9 | nM | 8.72 | In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprot... | 10579818 |
| 72 kDa type IV collagenase | IC50 | = | 5.2 | nM | 8.28 | In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2). | 10579818 |
| Stromelysin-1 | IC50 | = | 7.3 | nM | 8.14 | In vitro inhibitory activity against matrix metalloprotease-3. | 10579818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579818 | 10.1021/jm990330y | Interstitial collagenase | 1 |
| 10579818 | 10.1021/jm990330y | 72 kDa type IV collagenase | 1 |
| 10579818 | 10.1021/jm990330y | Stromelysin-1 | 1 |
| 10579818 | 10.1021/jm990330y | Matrilysin | 1 |
| 10579818 | 10.1021/jm990330y | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine