Compound Detail
CHEMBL5169696
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COC(=O)/C=C/c1cccc(N(CC23CCC(c4nc(C)no4)(CC2)CC3)C(=O)C2CCCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL5169696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRJSAMVCBYPDEJ-VAWYXSNFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
5.77
ALogP
6
HBA
0
HBD
85.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 57.0 | nM | 7.24 | 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 |
Data from ChEMBL 36 via Core Engine