Compound Detail
CHEMBL3824207
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CC(C)n1nc(C(=O)O)cc1[C@H]1C[C@](O)(c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)C1
Basic Information
| ChEMBL ID | CHEMBL3824207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHTWMUPBBFFKQN-JUYNHDIISA-N |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
616.9
MW (Da)
8.00
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.05 | 7.67 | 9.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 960.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2382.77 | nM | Mus musculus |
| F | 18.0 | % | Mus musculus |
| T1/2 | 0.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 9.0 | nM | 8.05 | Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) as... | 27268696 |
| Bile acid receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at GAL4-fused N-terminal GST tagged human FXR LBD expressed in ... | 26878262 |
| Bile acid receptor | EC50 | = | 110.0 | nM | 6.96 | 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 | Mus musculus | 8 |
| 27268696 | 10.1016/j.bmcl.2016.05.070 | Bile acid receptor | 4 |
| 27268696 | 10.1016/j.bmcl.2016.05.070 | ADMET | 2 |
| 26878262 | 10.1021/acs.jmedchem.5b00342 | Bile acid receptor | 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 |
| 26878262 | 10.1021/acs.jmedchem.5b00342 | No relevant target | 1 |
| 26878262 | 10.1021/acs.jmedchem.5b00342 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine