Compound Detail
CHEMBL45040
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Basic Information
| ChEMBL ID | CHEMBL45040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGRDSOUIPBKOKQ-KRWDZBQOSA-N |
6
Targets
7
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
2.61
ALogP
4
HBA
2
HBD
107.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.23 | 4.23 | 58884.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 289000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 363000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 47709.39 | nM | - |
| T1/2 | 12.5 | hr | Rattus norvegicus |
| Tmax | 2.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 6.0 | nM | 8.22 | In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3) | 10649971 |
| 72 kDa type IV collagenase | IC50 | = | 33.0 | nM | 7.48 | In vitro inhibition of matrix metalloprotease-2 (MMP-2) | 10649971 |
| Collagenase 3 | IC50 | = | 37.0 | nM | 7.43 | In vitro inhibition of human recombinant matrix metalloprotease-13 (MMP-13) | 10649971 |
| Matrilysin | IC50 | = | 7000.0 | nM | 5.16 | In vitro inhibition of matrix metalloprotease-7 (MMP-7) | 10649971 |
| Interstitial collagenase | IC50 | = | 18000.0 | nM | 4.75 | In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1) | 10649971 |
| Matrix metalloproteinase-9 | IC50 | = | 59000.0 | nM | 4.23 | In vitro inhibition of matrix metalloprotease-9 (MMP-9) | 10649971 |
| Matrix metalloproteinase-9 | IC50 | = | 58884.37 | nM | 4.23 | Inhibition of MMP9 | 17275314 |
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 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine