Compound Detail
CHEMBL126461
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Basic Information
| ChEMBL ID | CHEMBL126461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOCFVGZKPITVEY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
481.0
MW (Da)
4.42
ALogP
7
HBA
2
HBD
97.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 30.0 | % | Eutheria |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.06 | nM | 10.22 | Inhibitory activity against matrix metalloprotease-2 (MMP2) | 12930146 |
| Matrix metalloproteinase-9 | IC50 | = | 0.5 | nM | 9.3 | Inhibitory activity against matrix metalloprotease-9 (MMP9) | 12930146 |
| Collagenase 3 | IC50 | = | 1.2 | nM | 8.92 | Inhibitory activity against matrix metalloprotease-13 (MMP13) | 12930146 |
| Stromelysin-1 | IC50 | = | 10.0 | nM | 8.0 | Inhibitory activity against matrix metalloprotease-3 (MMP3) | 12930146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930146 | 10.1021/jm0307638 | Interstitial collagenase | 1 |
| 12930146 | 10.1021/jm0307638 | 72 kDa type IV collagenase | 1 |
| 12930146 | 10.1021/jm0307638 | Stromelysin-1 | 1 |
| 12930146 | 10.1021/jm0307638 | Matrix metalloproteinase-9 | 1 |
| 12930146 | 10.1021/jm0307638 | Collagenase 3 | 1 |
| 12930146 | 10.1021/jm0307638 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine