Compound Detail
CHEMBL5087098
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Basic Information
| ChEMBL ID | CHEMBL5087098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMALQYUTALFADG-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.8
MW (Da)
3.75
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.4
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Bile acid receptor CHEMBL2047 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 1.033 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30... | 34165993 |
| Bile acid receptor | EC50 | = | 4000.0 | nM | 5.4 | Agonist activity at recombinant human full-length FXR expressed in HeLa cells co... | 34165993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34165993 | 10.1021/acs.jmedchem.1c00831 | Bile acid receptor | 2 |
| 34165993 | 10.1021/acs.jmedchem.1c00831 | ADMET | 2 |
| 34165993 | 10.1021/acs.jmedchem.1c00831 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine