Compound Detail
CHEMBL5290473
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O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
Basic Information
| ChEMBL ID | CHEMBL5290473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKUVZZXOGFTFDU-FVQHAEBGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
588.5
MW (Da)
7.69
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.11 | 8.11 | 7.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 7.7 | nM | 8.11 | Agonist activity at FXR (unknown origin) | 34889100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Bile acid receptor | 2 |
Data from ChEMBL 36 via Core Engine