Compound Detail
CHEMBL5409120
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COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)CC3)cc2c1O[C@]1(C)CC[C@@H](OC=O)C(C)(C)[C@H]1C2
Basic Information
| ChEMBL ID | CHEMBL5409120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPHLMZMHCHXHFP-QODMNUCZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
6.35
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.42
Ki 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Oxysterol-binding protein 1 CHEMBL4523203 | Ki | 6.28 | 6.28 | 523.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.62 | 5.62 | 2421.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 380.0 | nM | 6.42 | Antiproliferative activity against human U-87 MG cells assessed as inhibition of... | 37795600 |
| Oxysterol-binding protein 1 | Ki | = | 523.0 | nM | 6.28 | Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues... | 37795600 |
| A549 | IC50 | = | 2421.0 | nM | 5.62 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 37795600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37795600 | 10.1021/acs.jmedchem.3c01298 | U-87 MG | 1 |
| 37795600 | 10.1021/acs.jmedchem.3c01298 | A549 | 1 |
| 37795600 | 10.1021/acs.jmedchem.3c01298 | Oxysterol-binding protein 1 | 1 |
Data from ChEMBL 36 via Core Engine