Compound Detail
CHEMBL4171014
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CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
Basic Information
| ChEMBL ID | CHEMBL4171014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGSJXLIKVBJVRY-XTGBIJOFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
384.6
MW (Da)
7.45
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 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 110.0 | nM | 6.96 | Agonist activity at Gal4-fused RORgammat DNA binding domain (unknown origin) exp... | 29412659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28964935 | 10.1016/j.ejmech.2017.08.011 | HL-60 | 1 |
| 29412659 | 10.1021/acs.jmedchem.7b01314 | Nuclear receptor ROR-gamma | 1 |
Data from ChEMBL 36 via Core Engine