Compound Detail
CHEMBL5416867
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C#CCOc1cc(/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 | CHEMBL5416867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCLGZGCWFAWRSR-UQWWERDESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
6.28
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.54
Ki 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterol-binding protein 1 CHEMBL4523203 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 6.54 | 6.54 | 286.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.41 | 5.41 | 3901.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterol-binding protein 1 | Ki | = | 43.0 | nM | 7.37 | Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues... | 37795600 |
| U-87 MG | IC50 | = | 286.0 | nM | 6.54 | Antiproliferative activity against human U-87 MG cells assessed as inhibition of... | 37795600 |
| A549 | IC50 | = | 3901.0 | nM | 5.41 | 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