Compound Detail
CHEMBL275130
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Basic Information
| ChEMBL ID | CHEMBL275130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJHUORLPMNSFLB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.55
ALogP
5
HBA
2
HBD
101.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.31 | 7.305 | 49.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.62 | 5.62 | 2428.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 26.0 | nM | 7.58 | Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluores... | 11297453 |
| Collagenase 3 | IC50 | = | 48.98 | nM | 7.31 | Inhibitory activity against recombinant human matrix metalloprotease-13 | 12217355 |
| Collagenase 3 | IC50 | = | 50.0 | nM | 7.3 | Inhibitory activity against human matrix metalloprotease-13 in quenched fluoresc... | 11297453 |
| Stromelysin-1 | IC50 | = | 2428.0 | nM | 5.62 | Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4) | 11297453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12217355 | 10.1016/s0960-894x(02)00559-0 | Collagenase 3 | 1 |
| 11297453 | 10.1021/jm000477l | Interstitial collagenase | 1 |
| 11297453 | 10.1021/jm000477l | 72 kDa type IV collagenase | 1 |
| 11297453 | 10.1021/jm000477l | Stromelysin-1 | 1 |
| 11297453 | 10.1021/jm000477l | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine