Compound Detail
CHEMBL2181287
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CCO[C@@H]1c2ccc3c(c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]12)C=CC(C)(C)O3
Basic Information
| ChEMBL ID | CHEMBL2181287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTEHFHLXSLSGCN-AOHZBQACSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
4.90
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 9800.0 | nM | 5.01 | 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