Compound Detail
CHEMBL47414
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CC(C)CN([C@@H](CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL47414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVTUAPMXVXQWFM-SANMLTNESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
5.20
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL2214 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| 72 kDa type IV collagenase CHEMBL3095 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 2.5 | nM | 8.6 | Inhibitory concentration required against matrix metalloprotease-9 (MMP-9 gelati... | 10397503 |
| Collagenase 3 | IC50 | = | 3.8 | nM | 8.42 | Inhibition of matrix metalloprotease-13 | 10397503 |
| 72 kDa type IV collagenase | IC50 | = | 4.1 | nM | 8.39 | Inhibition of matrix metalloprotease-2 | 10397503 |
| Stromelysin-1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of matrix metalloprotease-3 | 10397503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10397503 | 10.1016/s0960-894x(99)00259-0 | 72 kDa type IV collagenase | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Stromelysin-1 | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Matrix metalloproteinase-9 | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Collagenase 3 | 1 |
| 10397503 | 10.1016/s0960-894x(99)00259-0 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine