Compound Detail
CHEMBL4785930
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COc1ccc(Oc2ccc(N3CC(=O)N([C@@H](CC4CCN(C(=O)C(C)C)CC4)c4nc5ccc(C)cc5n4C4CC4)C3=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4785930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFFSVVQQYMRBBV-UMSFTDKQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
7.28
ALogP
7
HBA
0
HBD
97.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 9.96 | 8.58 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 0.11 | nM | 9.96 | Antagonist activity against recombinant human FXR transfected in human HuH-7 cel... | 33738070 |
| Bile acid receptor | IC50 | = | 62.6 | nM | 7.2 | Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed ... | 33738070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738070 | 10.1021/acsmedchemlett.0c00640 | Bile acid receptor | 2 |
| 33738070 | 10.1021/acsmedchemlett.0c00640 | Huh-7 | 1 |
| 33738070 | 10.1021/acsmedchemlett.0c00640 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine