Compound Detail
CHEMBL398639
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Basic Information
| ChEMBL ID | CHEMBL398639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRBRLEUPIULYDY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
2.84
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.36 | 5.36 | 4380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 420.0 | nM | 6.38 | Inhibition of MMP3 | 18029177 |
| 72 kDa type IV collagenase | IC50 | = | 4380.0 | nM | 5.36 | 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