Compound Detail
CHEMBL1209174
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CN(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1209174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLZBLVDJYFBAGJ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
699.5
MW (Da)
6.77
ALogP
8
HBA
2
HBD
134.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 7.85 | 6.5767 | 14.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3282.18 | mL.min-1.kg-1 | Mus musculus |
| CL | 189.75 | mL.min-1.kg-1 | Mus musculus |
| F | 5.8 | % | Mus musculus |
| Vd | 31691.0 | ml/hr.kg | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interac... | 20638278 |
| Bile acid receptor | EC50 | = | 925.0 | nM | 6.03 | Agonist activity at human full length FXR transfected in HEK293 cells coexpressi... | 20638278 |
| Bile acid receptor | EC50 | = | 1420.0 | nM | 5.85 | Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressi... | 20638278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20638278 | 10.1016/j.bmcl.2010.06.084 | Mus musculus | 14 |
| 20638278 | 10.1016/j.bmcl.2010.06.084 | Bile acid receptor | 6 |
| 20638278 | 10.1016/j.bmcl.2010.06.084 | Liver | 6 |
| 20638278 | 10.1016/j.bmcl.2010.06.084 | ADMET | 6 |
Data from ChEMBL 36 via Core Engine