Compound Detail
CHEMBL347594
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COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL347594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYHSMVNHGKEDAV-VDKIKQQVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
4.14
ALogP
4
HBA
3
HBD
104.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 5.5 | 5.495 | 3200.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.46 | 5.46 | 3467.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 3200.0 | nM | 5.5 | Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using ... | 11229773 |
| Stromelysin-1 | IC50 | = | 3235.94 | nM | 5.49 | Inhibition of MMP3 | 17275314 |
| 72 kDa type IV collagenase | IC50 | = | 3500.0 | nM | 5.46 | Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using ... | 11229773 |
| 72 kDa type IV collagenase | IC50 | = | 3467.37 | nM | 5.46 | Inhibition of MMP2 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11229773 | 10.1016/s0960-894x(00)00719-8 | Stromelysin-1 | 1 |
| 11229773 | 10.1016/s0960-894x(00)00719-8 | 72 kDa type IV collagenase | 1 |
| 11229773 | 10.1016/s0960-894x(00)00719-8 | Matrix metalloproteinase (2 and 3) | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | 72 kDa type IV collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine