Compound Detail
CHEMBL205937
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Basic Information
| ChEMBL ID | CHEMBL205937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRMLHHOPYDDSGR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
3.75
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.3
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.05 | 6.05 | 883.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | EC50 | = | 50.0 | nM | 7.3 | Activity against LXR alpha transiently transfected in HEK293 cells | 16386417 |
| Nuclear receptor ROR-gamma | IC50 | = | 883.0 | nM | 6.05 | Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human R... | 24239186 |
| Nuclear receptor ROR-gamma | EC50 | = | 5000.0 | nM | 5.3 | Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding do... | 24239186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24239186 | 10.1016/j.bmcl.2013.10.054 | Nuclear receptor ROR-gamma | 3 |
| 16386417 | 10.1016/j.bmcl.2005.12.015 | Oxysterols receptor LXR-alpha | 2 |
Data from ChEMBL 36 via Core Engine