Compound Detail
CHEMBL5208567
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CC(F)(F)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(N5CCC(O)CC5)c4)(CC2)CC3)no1
Basic Information
| ChEMBL ID | CHEMBL5208567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXXHKIXKQSCOSO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
5.66
ALogP
6
HBA
1
HBD
82.7
PSA (Ų)
0.47
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.63 | 6.63 | 232.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 232.0 | nM | 6.63 | Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by... | 35704802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35704802 | 10.1021/acs.jmedchem.2c00165 | ADMET | 3 |
| 35704802 | 10.1021/acs.jmedchem.2c00165 | Bile acid receptor | 2 |
| 35704802 | 10.1021/acs.jmedchem.2c00165 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 35704802 | 10.1021/acs.jmedchem.2c00165 | Cytochrome P450 2C9 | 1 |
| 35704802 | 10.1021/acs.jmedchem.2c00165 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine