Compound Detail
CHEMBL4087681
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Basic Information
| ChEMBL ID | CHEMBL4087681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXQQYBWXNCCULQ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
412.8
MW (Da)
5.07
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.74
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.85
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| Bile acid receptor CHEMBL2047 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 8.9 | nM | 8.05 | Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30... | 28845983 |
| Bile acid receptor | EC50 | = | 14.0 | nM | 7.85 | Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP af... | 28845983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28845983 | 10.1021/acs.jmedchem.7b00398 | Bile acid receptor | 2 |
| 28845983 | 10.1021/acs.jmedchem.7b00398 | Bifunctional epoxide hydrolase 2 | 1 |
| 28845983 | 10.1021/acs.jmedchem.7b00398 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine