Compound Detail
CHEMBL561379
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Basic Information
| ChEMBL ID | CHEMBL561379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYMLHNYPNZUQCL-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
2.51
ALogP
4
HBA
1
HBD
71.3
PSA (Ų)
0.95
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 6.63 | 6.625 | 235.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 207.0 | nM | 6.68 | Inhibition of rat sEH | 19645482 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 235.0 | nM | 6.63 | Inhibition of human sEH | 19645482 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeic... | 19645482 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of IKr channel | 19645482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19645482 | 10.1021/jm900725r | Bifunctional epoxide hydrolase 2 | 3 |
| 19645482 | 10.1021/jm900725r | Epoxide hydrolase 1 | 1 |
| 19645482 | 10.1021/jm900725r | Cytochrome P450 2C9 | 1 |
| 19645482 | 10.1021/jm900725r | Cytochrome P450 2D6 | 1 |
| 19645482 | 10.1021/jm900725r | Cytochrome P450 3A4 | 1 |
| 19645482 | 10.1021/jm900725r | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 19645482 | 10.1021/jm900725r | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19645482 | 10.1021/jm900725r | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine