Compound Detail
CHEMBL345447
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C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)cc1)CC(=O)NO)C(C)(C)C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL345447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKSBYESEMYJJHL-KXUYPQTPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
5.60
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 8.59 | 8.59 | 2.6 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 2.6 | nM | 8.59 | Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 ... | 11229774 |
| Stromelysin-1 | IC50 | = | 2.57 | nM | 8.59 | Inhibition of MMP3 | 17275314 |
| 72 kDa type IV collagenase | IC50 | = | 34.0 | nM | 7.47 | Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 ... | 11229774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11229774 | 10.1016/s0960-894x(00)00720-4 | Stromelysin-1 | 1 |
| 11229774 | 10.1016/s0960-894x(00)00720-4 | 72 kDa type IV collagenase | 1 |
| 11229774 | 10.1016/s0960-894x(00)00720-4 | Matrix metalloproteinase (2 and 3) | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine