Compound Detail
CHEMBL5178176
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COc1cc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)ccn1
Basic Information
| ChEMBL ID | CHEMBL5178176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMWKIZCTJVNUGN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
7.22
ALogP
6
HBA
0
HBD
81.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 7.02 | 7.02 | 95.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 95.0 | nM | 7.02 | 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 | Bile acid receptor | 2 |
Data from ChEMBL 36 via Core Engine