Compound Detail
CHEMBL289003
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C=CC[C@@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
Basic Information
| ChEMBL ID | CHEMBL289003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVNUXJNXEWKALY-NPPFBWRTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
2.21
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 52.0 | nM | 7.28 | Inhibition of matrix metalloprotease-1 (MMP-1) | 9873367 |
| 72 kDa type IV collagenase | IC50 | = | 66.0 | nM | 7.18 | Inhibition of Matrix metalloprotease-2 (MMP-2) | 9873367 |
| Stromelysin-1 | IC50 | = | 420.0 | nM | 6.38 | 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