Compound Detail
CHEMBL4784283
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Basic Information
| ChEMBL ID | CHEMBL4784283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPPRYFMGUUWEMW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
14
PK Parameters
15
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
1.79
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 7.1 | 7.1 | 79.1 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 34.67 | ng.hr.mL-1 | Mus musculus |
| AUC | 35.2 | ng.hr.mL-1 | Mus musculus |
| AUC | 59.1 | ng.hr.mL-1 | Mus musculus |
| AUC | 59.63 | ng.hr.mL-1 | Mus musculus |
| CL | 473.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 279.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 304.26 | nM | Mus musculus |
| Cmax | 280.91 | nM | Mus musculus |
| T1/2 | 3.02 | hr | Mus musculus |
| T1/2 | 2.8 | hr | Mus musculus |
| Tmax | 0.16 | hr | Mus musculus |
| Tmax | 0.16 | hr | Mus musculus |
| Vd | 124.02 | L.kg-1 | Mus musculus |
| Vd | 67.73 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of recombinant rat soluble epoxide hydrolase using CMNPC as substrate... | 32787085 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 79.1 | nM | 7.1 | Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substra... | 32787085 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 197.0 | nM | 6.71 | Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substra... | 32787085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787085 | 10.1021/acs.jmedchem.0c00310 | ADMET | 21 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Mus musculus | 16 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Unchecked | 13 |
| 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 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine