Compound Detail
CHEMBL403089
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Basic Information
| ChEMBL ID | CHEMBL403089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNMLMEDMDSOEPR-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
2.07
ALogP
6
HBA
2
HBD
105.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of catalytic domain MMP9 | 18086526 |
| 72 kDa type IV collagenase | IC50 | = | 102.0 | nM | 6.99 | Inhibition of full length MMP2 | 18086526 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18086526 | 10.1016/j.bmcl.2007.11.119 | Interstitial collagenase | 1 |
| 18086526 | 10.1016/j.bmcl.2007.11.119 | 72 kDa type IV collagenase | 1 |
| 18086526 | 10.1016/j.bmcl.2007.11.119 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine