Compound Detail
CHEMBL283222
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CC(C)(C)OC(=O)N1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
Basic Information
| ChEMBL ID | CHEMBL283222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNARYYAZTCOSMO-XPGKHFPBSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
3.09
ALogP
7
HBA
5
HBD
148.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.72
Ki 1 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 5.88 | 5.88 | 1302.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of bovine aggrecanase | 12657268 |
| Matrix metalloproteinase-9 | Ki | = | 1302.0 | nM | 5.88 | Affinity for Matrix metalloprotease-9 (MMP-9) | 12657268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657268 | 10.1016/s0960-894x(03)00124-0 | Unchecked | 1 |
| 12657268 | 10.1016/s0960-894x(03)00124-0 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine