Compound Detail
CHEMBL232643
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COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL232643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUFNPAYKUGAAAO-HDZXXTJNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
6.28
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RPMI CHEMBL614856 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RPMI | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of DNA synthesis in human RPMI cells by [3H]-thymidine incorporation ... | 17236766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17236766 | 10.1016/j.bmcl.2006.11.096 | NON-PROTEIN TARGET | 1 |
| 17236766 | 10.1016/j.bmcl.2006.11.096 | RPMI | 1 |
| 17236766 | 10.1016/j.bmcl.2006.11.096 | SNB-75 | 1 |
| 17236766 | 10.1016/j.bmcl.2006.11.096 | U-251 | 1 |
| 17236766 | 10.1016/j.bmcl.2006.11.096 | Hs-578T | 1 |
Data from ChEMBL 36 via Core Engine