Compound Detail
CHEMBL77874
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Basic Information
| ChEMBL ID | CHEMBL77874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGXKBOQJZAHOOA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.4
MW (Da)
1.97
ALogP
8
HBA
3
HBD
133.6
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.31 | 8.81 | 0.5 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3835.44 | ng.hr.mL-1 | Simiiformes |
| T1/2 | 1.9 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 0.49 | nM | 9.31 | Inhibition of MMP9 | 24900330 |
| 72 kDa type IV collagenase | IC50 | = | 2.8 | nM | 8.55 | In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 4.9 | nM | 8.31 | In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... | 11754593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 11754593 | 10.1021/jm0103920 | ADMET | 1 |
| 24900330 | 10.1021/ml200031m | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine