Compound Detail
CHEMBL29897
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Basic Information
| ChEMBL ID | CHEMBL29897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAKAOVFKLDKHAW-ROUUACIJSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
2.79
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 7.52 | 7.52 | 30.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.1 | 7.1 | 79.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Matrix Metalloprotease-1 | 9632351 |
| Interstitial collagenase | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against Matrix metalloprotease-1 | 10212120 |
| Matrix metalloproteinase-9 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of Matrix Metalloprotease-9 | 9632351 |
| Matrix metalloproteinase-9 | IC50 | = | 79.0 | nM | 7.1 | Inhibitory activity against Matrix metalloprotease-9 | 10212120 |
| Stromelysin-1 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of Matrix Metalloprotease-3 | 9632351 |
| Unchecked | IC50 | = | 3800.0 | nM | 5.42 | Inhibitory activity against stromelysin. | 10212120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9632351 | 10.1021/jm980133j | Interstitial collagenase | 1 |
| 9632351 | 10.1021/jm980133j | Stromelysin-1 | 1 |
| 9632351 | 10.1021/jm980133j | Matrix metalloproteinase-9 | 1 |
| 10212120 | 10.1021/jm980475p | Interstitial collagenase | 1 |
| 10212120 | 10.1021/jm980475p | Matrix metalloproteinase-9 | 1 |
| 10212120 | 10.1021/jm980475p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine