Compound Detail
CHEMBL5440980
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CCCC[C@]1(O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@H]2[C@H]1CC
Basic Information
| ChEMBL ID | CHEMBL5440980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIYFLEDGPYFTAV-SVNHHERDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
492.7
MW (Da)
5.65
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 8400.0 | nM | 5.08 | Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP le... | 37813065 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 45000.0 | nM | 4.35 | Activation of GST-tagged PXR (unknown origin) by luminescence based assay | 37813065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37813065 | 10.1016/j.ejmech.2023.115851 | G-protein coupled bile acid receptor 1 | 2 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Bile acid receptor | 1 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Androgen receptor | 1 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Progesterone receptor | 1 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Glucocorticoid receptor | 1 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Unchecked | 1 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Liver X receptor | 1 |
Data from ChEMBL 36 via Core Engine