Compound Detail
CHEMBL457619
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O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL457619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUAREVOIBUFAFJ-PERVDHDCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
662.6
MW (Da)
3.00
ALogP
13
HBA
7
HBD
237.6
PSA (Ų)
0.07
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 19100.0 | nM | 4.72 | Inhibition of collagenase type 5 | 15921434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15921434 | 10.1021/np0500631 | Unchecked | 1 |
| 15921434 | 10.1021/np0500631 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine