Compound Detail
CHEMBL33306
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C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL33306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFRIKIYAMSRRPD-KSMMKXTCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
2.01
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 2.5 | nM | 8.6 | Inhibition of Matrix metalloprotease-2 (MMP-2) | 9873367 |
| Interstitial collagenase | IC50 | = | 2.7 | nM | 8.57 | Inhibition of matrix metalloprotease-1 (MMP-1) | 9873367 |
| Stromelysin-1 | IC50 | = | 480.0 | nM | 6.32 | Inhibition of Matrix metalloprotease-3 (MMP-3) | 9873367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873367 | 10.1016/s0960-894x(98)00255-8 | Interstitial collagenase | 1 |
| 9873367 | 10.1016/s0960-894x(98)00255-8 | 72 kDa type IV collagenase | 1 |
| 9873367 | 10.1016/s0960-894x(98)00255-8 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine