Compound Detail
CHEMBL173898
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CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL173898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCKLJFJEQRYRQT-APGJSSKUSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
402.7
MW (Da)
6.50
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.57
Ki 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Oxysterol-binding protein 1 CHEMBL4523203 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Oxysterol-binding protein 2 CHEMBL5465343 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 27.0 | nM | 7.57 | Orthosteric agonist activity at recombinant human N-terminal His6-tagged RORgamm... | 33854703 |
| Unchecked | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at hedgehog receptor | 20708941 |
| Oxysterol-binding protein 1 | Ki | = | 130.0 | nM | 6.89 | Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate... | 36916802 |
| Oxysterol-binding protein 2 | Ki | = | 320.0 | nM | 6.5 | Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate... | 36916802 |
| Oxysterols receptor LXR-alpha | EC50 | = | 470.0 | nM | 6.33 | Concentration required for half maximal activity was calculated in human nuclear... | 11300870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33854703 | 10.1021/acsmedchemlett.1c00029 | Nuclear receptor ROR-gamma | 9 |
| 34492176 | 10.1021/acs.jmedchem.1c01220 | Protein smoothened | 6 |
| 24900386 | 10.1021/ml300192k | Unchecked | 3 |
| 11300870 | 10.1021/jm0004749 | Oxysterols receptor LXR-alpha | 2 |
| 20708941 | 10.1016/j.bmc.2010.07.038 | Unchecked | 1 |
| 23830695 | 10.1016/j.bmc.2013.06.022 | Unchecked | 1 |
| 24928400 | 10.1016/j.bmcl.2014.05.064 | NPC1-like intracellular cholesterol transporter 1 | 1 |
| 36916802 | 10.1021/acs.jmedchem.2c01025 | Oxysterol-binding protein 1 | 1 |
| 36916802 | 10.1021/acs.jmedchem.2c01025 | Oxysterol-binding protein 2 | 1 |
Data from ChEMBL 36 via Core Engine