Compound Detail
CHEMBL4162312
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CC(C)C(=O)N1CCC(C[C@@H](c2nc3cc(F)ccc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL4162312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRYOCFDMHMUJGE-PMERELPUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
6.30
ALogP
6
HBA
0
HBD
88.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 10.22 | 8.345 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 0.06 | nM | 10.22 | Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition... | 29456791 |
| Bile acid receptor | IC50 | = | 340.0 | nM | 6.47 | Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibitio... | 29456791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29456791 | 10.1021/acsmedchemlett.7b00363 | Bile acid receptor | 2 |
| 29456791 | 10.1021/acsmedchemlett.7b00363 | Hep 3B2 | 1 |
Data from ChEMBL 36 via Core Engine