Compound Detail
CHEMBL302227
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CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL302227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJOZETKUSDMMAN-QRVBRYPASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
1.81
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of fibroblast collagenase (MMP-1) | 9873491 |
| 72 kDa type IV collagenase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of fibroblast gelatinase A (MMP-2) | 9873491 |
| Matrilysin | IC50 | = | 440.0 | nM | 6.36 | Inhibition of fibroblast matrilysin (MMP-7) | 9873491 |
| Stromelysin-1 | IC50 | = | 570.0 | nM | 6.24 | Inhibition of fibroblast stromelysin (MMP-3) | 9873491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873491 | 10.1016/s0960-894x(98)00396-5 | Interstitial collagenase | 1 |
| 9873491 | 10.1016/s0960-894x(98)00396-5 | 72 kDa type IV collagenase | 1 |
| 9873491 | 10.1016/s0960-894x(98)00396-5 | Matrilysin | 1 |
| 9873491 | 10.1016/s0960-894x(98)00396-5 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine