Compound Detail
CHEMBL4753341
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Basic Information
| ChEMBL ID | CHEMBL4753341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANIRZEGMCDMRKU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
3.46
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 7.08 | 7.08 | 82.5 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 6.97 | 6.97 | 107.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 82.5 | nM | 7.08 | Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substra... | 32787085 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 107.0 | nM | 6.97 | Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substra... | 32787085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787085 | 10.1021/acs.jmedchem.0c00310 | ADMET | 3 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Bifunctional epoxide hydrolase 2 | 2 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | No relevant target | 1 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Unchecked | 1 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | THLE-2 | 1 |
Data from ChEMBL 36 via Core Engine