Compound Detail
CHEMBL44225
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Basic Information
| ChEMBL ID | CHEMBL44225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXKHWYPWBNGVBP-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
2.76
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.36
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.36 | 7.33 | 44.0 | 2 |
| Stromelysin-1 CHEMBL283 | Ki | 6.22 | 6.04 | 600.0 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 5.7 | 5.645 | 2000.0 | 2 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 44.0 | nM | 7.36 | In vitro inhibition of human recombinant Matrix metalloprotease-2. | 10937713 |
| 72 kDa type IV collagenase | Ki | = | 50.0 | nM | 7.3 | Inhibition of matrix metalloprotease-2 (MMP-2), gelatinase-A | 10052961 |
| Stromelysin-1 | Ki | = | 600.0 | nM | 6.22 | Inhibition of matrix metalloprotease-3 (MMP-3), stromelysin-1 | 10052961 |
| Stromelysin-1 | Ki | = | 1390.0 | nM | 5.86 | In vitro inhibition of human recombinant Matrix metalloprotease-3. | 10937713 |
| Interstitial collagenase | Ki | = | 2000.0 | nM | 5.7 | Inhibition of matrix metalloprotease-1 (MMP-1), fibroblast collagenase. | 10052961 |
| Interstitial collagenase | Ki | = | 2580.0 | nM | 5.59 | In vitro inhibition of human recombinant Matrix metalloprotease-1. | 10937713 |
| Phosphodiesterase 4 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of guinea pig macrophage phosphodiesterase 4 (PDE4) | 10052961 |
| ADMET | IC50 | = | 5000.0 | nM | 5.3 | In vitro for the inhibition of TNF alpha release by human peripheral blood monoc... | 10937713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10937713 | 10.1016/s0960-894x(00)00285-7 | Phosphodiesterase 4 | 1 |
| 10937713 | 10.1016/s0960-894x(00)00285-7 | Interstitial collagenase | 1 |
| 10937713 | 10.1016/s0960-894x(00)00285-7 | 72 kDa type IV collagenase | 1 |
| 10937713 | 10.1016/s0960-894x(00)00285-7 | Stromelysin-1 | 1 |
| 10937713 | 10.1016/s0960-894x(00)00285-7 | ADMET | 1 |
| 10937713 | 10.1016/s0960-894x(00)00285-7 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 10052961 | 10.1021/jm980567e | Phosphodiesterase 4 | 1 |
| 10052961 | 10.1021/jm980567e | Interstitial collagenase | 1 |
| 10052961 | 10.1021/jm980567e | 72 kDa type IV collagenase | 1 |
| 10052961 | 10.1021/jm980567e | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine