Compound Detail
CHEMBL83616
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Basic Information
| ChEMBL ID | CHEMBL83616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXAGDPXECXQWBC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
410.9
MW (Da)
6.07
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.04 | 7.04 | 91.3 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.52 | 6.52 | 303.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.8 | 5.8 | 1570.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.51 | 5.51 | 3110.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.1 | 5.1 | 7950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 91.3 | nM | 7.04 | In vitro inhibitory activity against matrix metalloprotease-2 | 11472202 |
| Neutrophil collagenase | IC50 | = | 303.0 | nM | 6.52 | Inhibitory activity against matrix metalloprotease-8 | 11472202 |
| Collagenase 3 | IC50 | = | 1570.0 | nM | 5.8 | In vitro inhibitory activity against matrix metalloprotease-13 | 11472202 |
| Matrix metalloproteinase-9 | IC50 | = | 3110.0 | nM | 5.51 | In vitro inhibition of human matrix metalloprotease-9 | 11472202 |
| Stromelysin-1 | IC50 | = | 7950.0 | nM | 5.1 | In vitro inhibitory activity against matrix metalloprotease-3 | 11472202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 11472202 | 10.1021/jm015531s | Interstitial collagenase | 1 |
| 11472202 | 10.1021/jm015531s | 72 kDa type IV collagenase | 1 |
| 11472202 | 10.1021/jm015531s | Stromelysin-1 | 1 |
| 11472202 | 10.1021/jm015531s | Matrilysin | 1 |
| 11472202 | 10.1021/jm015531s | Neutrophil collagenase | 1 |
| 11472202 | 10.1021/jm015531s | Matrix metalloproteinase-9 | 1 |
| 11472202 | 10.1021/jm015531s | Collagenase 3 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine