Compound Detail
CHEMBL2181291
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COc1cc2c(cc1OC)[C@@H]1[C@H](OC(C)=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
Basic Information
| ChEMBL ID | CHEMBL2181291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICPRWAUAUFZZDE-AOHZBQACSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
4.43
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 680.0 | nM | 6.17 | Cytotoxicity against human H1299 cells after 3 days by MTS assay | 23186287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23186287 | 10.1021/jm301488q | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine