Compound Detail
CHEMBL4176874
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O=c1c(-c2ccc(O)cc2O)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL4176874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYYHGKQKCBDQKO-CMWLGVBASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
-0.24
ALogP
11
HBA
7
HBD
190.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 18000.0 | nM | 4.75 | Downregulation of PSA mRNA expression in human LNCaP cells measured after 12 hrs... | 33444847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29932657 | 10.1021/acs.jnatprod.8b00182 | RAW264.7 | 1 |
| 33444847 | 10.1016/j.bmc.2021.116001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine