Compound Detail
CHEMBL3962579
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COc1cc(/C=C/C(=O)C(C(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)Nc2ccccc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL3962579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOWCANZIJBUHCZ-WFYKWJGLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
4.23
ALogP
7
HBA
3
HBD
122.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.07 | 4.07 | 85000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 85000.0 | nM | 4.07 | In vitro MMP-8 Assay: The synthetic octapeptide substrate, containing the collag... | - |
| 72 kDa type IV collagenase | IC50 | = | 85000.0 | nM | 4.07 | Inhibition Assay: Table 10: The efficacy of MMP-2 inhibition was as follows: com... | - |
Data from ChEMBL 36 via Core Engine