Compound Detail
CHEMBL441662
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Basic Information
| ChEMBL ID | CHEMBL441662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKNDZTHCJLFZCF-HNNXBMFYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
2.26
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | IC50 | = | 0.6 | nM | 9.22 | Inhibition of neutrophil collagenase (Matrix metalloprotease-8) | 10579818 |
| Collagenase 3 | IC50 | = | 1.0 | nM | 9.0 | In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13). | 10579818 |
| 72 kDa type IV collagenase | IC50 | = | 2.4 | nM | 8.62 | In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2). | 10579818 |
| Interstitial collagenase | IC50 | = | 3.0 | nM | 8.52 | In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprot... | 10579818 |
| Matrix metalloproteinase-9 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of gelatinase-B (Matrix metalloprotease-9) | 10579818 |
| Stromelysin-1 | IC50 | = | 7.2 | nM | 8.14 | In vitro inhibitory activity against matrix metalloprotease-3. | 10579818 |
| Matrilysin | IC50 | = | 30.0 | nM | 7.52 | In vitro inhibitory activity against matrilysin (matrix metalloprotease-7). | 10579818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579818 | 10.1021/jm990330y | Interstitial collagenase | 1 |
| 10579818 | 10.1021/jm990330y | 72 kDa type IV collagenase | 1 |
| 10579818 | 10.1021/jm990330y | Stromelysin-1 | 1 |
| 10579818 | 10.1021/jm990330y | Matrilysin | 1 |
| 10579818 | 10.1021/jm990330y | Neutrophil collagenase | 1 |
| 10579818 | 10.1021/jm990330y | Matrix metalloproteinase-9 | 1 |
| 10579818 | 10.1021/jm990330y | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine