Compound Detail
CHEMBL4089107
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O=C(O)c1ccc2nc(N3CC[C@@H](OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL4089107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLUBVOZTWKPXPP-OAHLLOKOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
530.4
MW (Da)
6.63
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.51 | 5.275 | 3060.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 3060.0 | nM | 5.51 | Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 ... | 29148806 |
| Bile acid receptor | EC50 | = | 9200.0 | nM | 5.04 | Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promot... | 29148806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29148806 | 10.1021/acs.jmedchem.7b00907 | Bile acid receptor | 4 |
Data from ChEMBL 36 via Core Engine