Compound Detail
CHEMBL309329
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Basic Information
| ChEMBL ID | CHEMBL309329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEFXWKHWSSYLEF-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
479.4
MW (Da)
2.38
ALogP
8
HBA
2
HBD
122.6
PSA (Ų)
0.21
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.52 | 9.52 | 0.3 | 3 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.36 | 9.36 | 0.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Macaca fascicularis |
| T1/2 | 1.91 | hr | Macaca fascicularis |
| T1/2 | 1.91 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 0.3 | nM | 9.52 | In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of MMP9 | 24900330 |
| Matrix metalloproteinase-9 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of MMP-9 (unknown origin) | - |
| 72 kDa type IV collagenase | IC50 | = | 0.44 | nM | 9.36 | In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... | 11754593 |
| 72 kDa type IV collagenase | IC50 | = | 0.44 | nM | 9.36 | Inhibition of MMP-2 (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20199B | Cynomolgus monkey | 2 |
| 11754593 | 10.1021/jm0103920 | Interstitial collagenase | 1 |
| 11754593 | 10.1021/jm0103920 | 72 kDa type IV collagenase | 1 |
| 11754593 | 10.1021/jm0103920 | Matrix metalloproteinase-9 | 1 |
| 11754593 | 10.1021/jm0103920 | Cynomolgus monkey | 1 |
| 24900330 | 10.1021/ml200031m | Matrix metalloproteinase-9 | 1 |
| - | 10.1039/C2MD20199B | Interstitial collagenase | 1 |
| - | 10.1039/C2MD20199B | 72 kDa type IV collagenase | 1 |
| - | 10.1039/C2MD20199B | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine