Compound Detail
CHEMBL3823517
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O=C(O)c1cncc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1
Basic Information
| ChEMBL ID | CHEMBL3823517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RECGOOIVMAFZGM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
586.9
MW (Da)
6.56
ALogP
7
HBA
2
HBD
108.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.15 | 7.205 | 7.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 7.0 | nM | 8.15 | Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) as... | 27268696 |
| Bile acid receptor | EC50 | = | 552.0 | nM | 6.26 | Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expre... | 27268696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27268696 | 10.1016/j.bmcl.2016.05.070 | Bile acid receptor | 4 |
| 27268696 | 10.1016/j.bmcl.2016.05.070 | ADMET | 2 |
| 27268696 | 10.1016/j.bmcl.2016.05.070 | No relevant target | 1 |
| 27268696 | 10.1016/j.bmcl.2016.05.070 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine