Compound Detail
CHEMBL2063272
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Basic Information
| ChEMBL ID | CHEMBL2063272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUWJZFVZZLSOHK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
432.3
MW (Da)
3.97
ALogP
4
HBA
0
HBD
43.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.54 | 6.54 | 290.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.12 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 290.0 | nM | 6.54 | Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot a... | 22737278 |
| 72 kDa type IV collagenase | Ki | = | 600.0 | nM | 6.22 | Competitive inhibition of human MMP2 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 | Liver | 1 |
Data from ChEMBL 36 via Core Engine