Compound Detail
CHEMBL1233249
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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 | CHEMBL1233249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCKLJFJEQRYRQT-MGNSQDQZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.7 | 7.7 | 20.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 20.0 | nM | 7.7 | Agonist activity at human His6-tagged ROR gamma ligand binding domain (residues ... | - |
| Nuclear receptor ROR-gamma | EC50 | = | 20.0 | nM | 7.7 | Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacte... | 25453817 |
| Nuclear receptor ROR-gamma | EC50 | = | 20.0 | nM | 7.7 | Agonist activity at 6xHis tagged human RORgammat LBD (262 to 507 residues) expre... | 29412659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00005B | Nuclear receptor ROR-gamma | 1 |
| 25453817 | 10.1016/j.bmcl.2014.10.037 | Nuclear receptor ROR-gamma | 1 |
| 29412659 | 10.1021/acs.jmedchem.7b01314 | Nuclear receptor ROR-gamma | 1 |
Data from ChEMBL 36 via Core Engine