Compound Detail
CHEMBL3823312
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Clc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1CC1c1ccc(-c2nnn[nH]2)nc1
Basic Information
| ChEMBL ID | CHEMBL3823312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLAYWKQGNBCRJZ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
579.9
MW (Da)
7.60
ALogP
7
HBA
1
HBD
102.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.96 | 6.92 | 111.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 111.0 | nM | 6.96 | Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expre... | 27268696 |
| Bile acid receptor | EC50 | = | 131.0 | nM | 6.88 | Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) as... | 27268696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27268696 | 10.1016/j.bmcl.2016.05.070 | Bile acid receptor | 4 |
Data from ChEMBL 36 via Core Engine