Compound Detail
CHEMBL308084
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Basic Information
| ChEMBL ID | CHEMBL308084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRIJPQABKMSHIA-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
4.23
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.57 | 7.57 | 26.9 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 6.87 | 6.87 | 134.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 27.0 | nM | 7.57 | Inhibitory activity against Matrix metalloprotease-9 | 11206467 |
| Matrix metalloproteinase-9 | IC50 | = | 26.92 | nM | 7.57 | Inhibition of MMP9 | 17275314 |
| Collagenase 3 | IC50 | = | 136.0 | nM | 6.87 | Inhibitory activity against Matrix metalloprotease-13 | 11206467 |
| Collagenase 3 | IC50 | = | 134.9 | nM | 6.87 | Inhibition of MMP13 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Interstitial collagenase | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Matrix metalloproteinase-9 | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine