Compound Detail
CHEMBL4580920
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C/C=C(\C)C(=O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
Basic Information
| ChEMBL ID | CHEMBL4580920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSVHOYYZVAEGDX-VISRUDLRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.6
MW (Da)
5.67
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.66
Kd 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | Kd | 5.14 | 5.14 | 7220.0 | 1 |
| OS-RC-2 CHEMBL2366188 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | Kd | = | 7220.0 | nM | 5.14 | Binding affinity to full-length human LXRalpha by surface plasmon resonance assa... | 34251816 |
| OS-RC-2 | IC50 | = | 22000.0 | nM | 4.66 | Cytotoxicity against human OS-RC2 cells assessed as reduction in cell viability ... | 31298537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31298537 | 10.1021/acs.jmedchem.9b00598 | ACHN | 2 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | 786-0 | 1 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | OS-RC-2 | 1 |
| 31298537 | 10.1021/acs.jmedchem.9b00598 | HK-2 | 1 |
| 34251816 | 10.1021/acs.jmedchem.1c00175 | Oxysterols receptor LXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine