Compound Detail
CHEMBL2063275
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Basic Information
| ChEMBL ID | CHEMBL2063275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPZUWAHQDYJABE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
364.5
MW (Da)
4.16
ALogP
5
HBA
0
HBD
52.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-14 | Ki | = | 280.0 | nM | 6.55 | Competitive inhibition of human MMP14 using fluorogenic substrate by Dixon plot ... | 22737278 |
| 72 kDa type IV collagenase | Ki | = | 300.0 | nM | 6.52 | Competitive inhibition of human MMP2 using fluorogenic substrate by Dixon plot a... | 22737278 |
| Matrix metalloproteinase-9 | Ki | = | 470.0 | nM | 6.33 | Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot a... | 22737278 |
| Stromelysin-1 | Ki | = | 17000.0 | nM | 4.77 | Competitive inhibition of human MMP3 using fluorogenic substrate by Dixon plot a... | 22737278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22737278 | 10.1021/ml300050b | Interstitial collagenase | 1 |
| 22737278 | 10.1021/ml300050b | 72 kDa type IV collagenase | 1 |
| 22737278 | 10.1021/ml300050b | Stromelysin-1 | 1 |
| 22737278 | 10.1021/ml300050b | Matrilysin | 1 |
| 22737278 | 10.1021/ml300050b | Matrix metalloproteinase-9 | 1 |
| 22737278 | 10.1021/ml300050b | Matrix metalloproteinase-14 | 1 |
| 22737278 | 10.1021/ml300050b | Liver | 1 |
Data from ChEMBL 36 via Core Engine