Compound Detail
CHEMBL4095371
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4095371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCJCGOACDUCMOP-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
316.8
MW (Da)
4.15
ALogP
2
HBA
2
HBD
55.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.4
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 7.4 | 7.37 | 40.0 | 2 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 7.4 | 7.4 | 40.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at recombinant human full-length FXR expressed in HeLa cells co... | 34165993 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30... | 28845983 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30... | 34165993 |
| Bile acid receptor | EC50 | = | 46.0 | nM | 7.34 | Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP af... | 28845983 |
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 |
| 28845983 | 10.1021/acs.jmedchem.7b00398 | Bile acid receptor | 1 |
| 28845983 | 10.1021/acs.jmedchem.7b00398 | Bifunctional epoxide hydrolase 2 | 1 |
| 28845983 | 10.1021/acs.jmedchem.7b00398 | Liver | 1 |
| 34165993 | 10.1021/acs.jmedchem.1c00831 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine