Compound Detail
CHEMBL4748112
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Basic Information
| ChEMBL ID | CHEMBL4748112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSHFQIYGMXETOA-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
3.25
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | Ki | 9.82 | 9.82 | 0.1 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 399.86 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 95.0 | nM | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | Ki | = | 0.15 | nM | 9.82 | Inhibition of recombinant human sEH expressed in baculovirus expression system a... | 33007552 |
| Bifunctional epoxide hydrolase 2 | Ki | = | 0.15 | nM | 9.82 | Binding affinity to purified recombinant human sEH by FRET-displacement assay | 33550801 |
| Bifunctional epoxide hydrolase 2 | Ki | = | 0.15 | nM | 9.82 | FRET-displacement assay: FRET assays to determine Ki for the compounds of Table ... | - |
| Bifunctional epoxide hydrolase 2 | Ki | = | 0.15 | nM | 9.82 | Assays for Epoxide Hydrolase Activity: Any of a number of standard assays for de... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33550801 | 10.1021/acs.jmedchem.0c01886 | ADMET | 4 |
| 33007552 | 10.1016/j.bmc.2020.115735 | Bifunctional epoxide hydrolase 2 | 3 |
| 33007552 | 10.1016/j.bmc.2020.115735 | No relevant target | 2 |
| 33550801 | 10.1021/acs.jmedchem.0c01886 | No relevant target | 2 |
| 33550801 | 10.1021/acs.jmedchem.0c01886 | Bifunctional epoxide hydrolase 2 | 2 |
Data from ChEMBL 36 via Core Engine