Compound Detail
CHEMBL442445
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Basic Information
| ChEMBL ID | CHEMBL442445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMYSRZBLJSUUJP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
3.85
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.34 | 6.34 | 457.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of MMP3 | 18029177 |
| 72 kDa type IV collagenase | IC50 | = | 457.0 | nM | 6.34 | Inhibition of MMP2 | 18029177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18029177 | 10.1016/j.bmcl.2007.10.042 | Stromelysin-1 | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine