Compound Detail
CHEMBL1083625
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Basic Information
| ChEMBL ID | CHEMBL1083625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQIAPHYTAVZNQW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.0
MW (Da)
3.55
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 7.37 | 7.37 | 42.5 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 42.5 | nM | 7.37 | Inhibition of MMP13 | 20529684 |
| 72 kDa type IV collagenase | IC50 | = | 82.0 | nM | 7.09 | Inhibition of MMP2 | 20529684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20529684 | 10.1016/j.bmcl.2010.04.130 | 72 kDa type IV collagenase | 1 |
| 20529684 | 10.1016/j.bmcl.2010.04.130 | Collagenase 3 | 1 |
| 20529684 | 10.1016/j.bmcl.2010.04.130 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine