Compound Detail
CHEMBL592329
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Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
Basic Information
| ChEMBL ID | CHEMBL592329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBYRKMXDROOXMU-KCXYZFMFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
866.8
MW (Da)
4.44
ALogP
18
HBA
15
HBD
331.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.56 | 4.56 | 27300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 980.0 | nM | 6.01 | Inhibition of collagenase type 4 after 30 mins by fluorescence plate reader | 20053563 |
| 72 kDa type IV collagenase | IC50 | = | 12400.0 | nM | 4.91 | Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins b... | 20053563 |
| Matrix metalloproteinase-9 | IC50 | = | 27300.0 | nM | 4.56 | Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate... | 20053563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20053563 | 10.1016/j.bmcl.2009.12.059 | Unchecked | 1 |
| 20053563 | 10.1016/j.bmcl.2009.12.059 | 72 kDa type IV collagenase | 1 |
| 20053563 | 10.1016/j.bmcl.2009.12.059 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine