Compound Detail
CHEMBL3114610
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Basic Information
| ChEMBL ID | CHEMBL3114610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLXWJSDMTQSYFT-QUCCMNQESA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
428.9
MW (Da)
4.08
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 30.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 63.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluoresc... | 24530032 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 6.6 | nM | 8.18 | Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescen... | 24530032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24530032 | 10.1016/j.bmc.2014.01.040 | Rattus norvegicus | 9 |
| 24530032 | 10.1016/j.bmc.2014.01.040 | Liver microsome | 2 |
| 24530032 | 10.1016/j.bmc.2014.01.040 | Bifunctional epoxide hydrolase 2 | 2 |
| 24530032 | 10.1016/j.bmc.2014.01.040 | Cytochrome P450 2C19 | 1 |
| 24530032 | 10.1016/j.bmc.2014.01.040 | Cytochrome P450 2C8 | 1 |
| 24530032 | 10.1016/j.bmc.2014.01.040 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine