Compound Detail
CHEMBL44062
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Basic Information
| ChEMBL ID | CHEMBL44062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVNUOLHHXUUNEH-KRWDZBQOSA-N |
6
Targets
6
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
426.3
MW (Da)
3.89
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 578000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1211000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 72009.95 | nM | - |
| T1/2 | 41.8 | hr | Rattus norvegicus |
| Tmax | 2.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibition of human recombinant matrix metalloprotease-13 (MMP-13) | 10649971 |
| Stromelysin-1 | IC50 | = | 7.0 | nM | 8.15 | In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3) | 10649971 |
| 72 kDa type IV collagenase | IC50 | = | 9.0 | nM | 8.05 | In vitro inhibition of matrix metalloprotease-2 (MMP-2) | 10649971 |
| Matrilysin | IC50 | = | 3100.0 | nM | 5.51 | In vitro inhibition of matrix metalloprotease-7 (MMP-7) | 10649971 |
| Matrix metalloproteinase-9 | IC50 | = | 4900.0 | nM | 5.31 | In vitro inhibition of matrix metalloprotease-9 (MMP-9) | 10649971 |
| Interstitial collagenase | IC50 | = | 7000.0 | nM | 5.16 | In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1) | 10649971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649971 | 10.1021/jm9903141 | Rattus norvegicus | 4 |
| 10649971 | 10.1021/jm9903141 | ADMET | 2 |
| 10649971 | 10.1021/jm9903141 | Interstitial collagenase | 1 |
| 10649971 | 10.1021/jm9903141 | 72 kDa type IV collagenase | 1 |
| 10649971 | 10.1021/jm9903141 | Stromelysin-1 | 1 |
| 10649971 | 10.1021/jm9903141 | Matrilysin | 1 |
| 10649971 | 10.1021/jm9903141 | Matrix metalloproteinase-9 | 1 |
| 10649971 | 10.1021/jm9903141 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine