Compound Detail
CHEMBL3358848
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CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@]1(Br)C[C@@H]1O[C@@]13[C@]21CO1
Basic Information
| ChEMBL ID | CHEMBL3358848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZYQURQNQUZTGU-MHTMOWOOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
451.3
MW (Da)
2.03
ALogP
6
HBA
0
HBD
76.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.05 | 6.05 | 893.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.69 | 5.69 | 2037.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 893.0 | nM | 6.05 | Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... | 25467158 |
| U-251 | IC50 | = | 2037.0 | nM | 5.69 | Cytotoxicity against human U251 cells assessed as inhibition of cell proliferati... | 25467158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25467158 | 10.1016/j.bmcl.2014.10.069 | U-251 | 1 |
| 25467158 | 10.1016/j.bmcl.2014.10.069 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine