Compound Detail
CHEMBL5273108
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Basic Information
| ChEMBL ID | CHEMBL5273108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVDYSPPYKLMQBC-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
5.94
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.46
IC50 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Bile acid receptor CHEMBL2047 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of sEH (unknown origin) | 34889100 |
| Bile acid receptor | EC50 | = | 3500.0 | nM | 5.46 | Agonist activity at FXR in human HeLa cells incubated for 24 hrs by Dual-Glo luc... | 34889100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Bile acid receptor | 2 |
| 34889100 | 10.1021/acs.jmedchem.1c01017 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine