Compound Detail
CHEMBL3822773
PX-102 🧪 Phase II
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🧪 Phase II
O=C(O)c1ccc([C@H]2C[C@@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3822773 |
| Name | PX-102 |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | XBUXXJUEBFDQHD-NHCUHLMSSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names
1
Indications
1
Mechanisms
Molecular Properties
554.9
MW (Da)
8.73
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Bile acid receptor FXR agonist | AGONIST | Bile acid receptor | ✓ | ✓ |
Indications
Non-alcoholic Fatty Liver Disease
Activity Summary
EC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 8.4 | 6.9425 | 4.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 4.0 | nM | 8.4 | Agonist activity at FXR (unknown origin) by cell based assay | 31930920 |
| Bile acid receptor | EC50 | = | 186.0 | nM | 6.73 | Agonist activity at C-terminal Gal4-tagged human FXR (187 to 472 residues) expre... | 27268696 |
| Bile acid receptor | EC50 | = | 209.0 | nM | 6.68 | Agonist activity at FXR (unknown origin) | 31930920 |
| Bile acid receptor | EC50 | = | 1094.0 | nM | 5.96 | 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 |
| 31930920 | 10.1021/acs.jmedchem.9b01701 | Bile acid receptor | 2 |
Data from ChEMBL 36 via Core Engine