Compound Detail
CHEMBL4759592
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Basic Information
| ChEMBL ID | CHEMBL4759592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMZPZHKQYHIDFV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
1.60
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 7.52 | 7.52 | 29.9 | 2 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 7.04 | 7.04 | 92.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of recombinant rat soluble epoxide hydrolase using CMNPC as substrate... | 32787085 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 29.9 | nM | 7.52 | Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substra... | 32787085 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 29.9 | nM | 7.52 | Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 min... | 33945278 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 92.3 | nM | 7.04 | 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 | Unchecked | 13 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | ADMET | 6 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | AR-42J cell line | 4 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Bifunctional epoxide hydrolase 2 | 3 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Cytochrome P450 3A4 | 2 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | No relevant target | 1 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | THLE-2 | 1 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Cytochrome P450 1A2 | 1 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Cytochrome P450 2C9 | 1 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Cytochrome P450 2C19 | 1 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Cytochrome P450 2D6 | 1 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine