Compound Detail
CHEMBL455876
DESMOSTEROL Enter ChEMBL ID:
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CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL455876 |
| Name | DESMOSTEROL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVSXSVCZWQODGV-DPAQBDIFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
384.6
MW (Da)
7.31
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.32 | 7.21 | 48.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 48.0 | nM | 7.32 | Orthosteric agonist activity at recombinant human N-terminal His6-tagged RORgamm... | 33854703 |
| Nuclear receptor ROR-gamma | EC50 | = | 80.0 | nM | 7.1 | Agonist activity at Gal4-fused RORgammat DNA binding domain (unknown origin) exp... | 29412659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33854703 | 10.1021/acsmedchemlett.1c00029 | Nuclear receptor ROR-gamma | 9 |
| 22647881 | 10.1016/j.bmc.2012.05.003 | Unchecked | 6 |
| 22647881 | 10.1016/j.bmc.2012.05.003 | Steroid C26-monooxygenase | 3 |
| 8984148 | 10.1021/np960016w | P388 | 1 |
| 8984148 | 10.1021/np960016w | KB | 1 |
| 8984148 | 10.1021/np960016w | A549 | 1 |
| 8984148 | 10.1021/np960016w | HT-29 | 1 |
| 23910990 | 10.1016/j.bmc.2013.07.015 | Unchecked | 1 |
| 23910990 | 10.1016/j.bmc.2013.07.015 | Oxysterols receptor LXR-beta | 1 |
| 23910990 | 10.1016/j.bmc.2013.07.015 | Oxysterols receptor LXR-alpha | 1 |
| 29412659 | 10.1021/acs.jmedchem.7b01314 | Nuclear receptor ROR-gamma | 1 |
Data from ChEMBL 36 via Core Engine