Compound Detail
CHEMBL5403016
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C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)NC(CO)(CO)CO)C4)cc1F)(C3)C2
Basic Information
| ChEMBL ID | CHEMBL5403016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQLBABMQVSJYMY-GXHZWTQJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
2.74
ALogP
6
HBA
6
HBD
134.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.14 | nM | 9.85 | Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substra... | 36689364 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.32 | nM | 9.49 | Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substra... | 36689364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36689364 | 10.1021/acs.jmedchem.2c01996 | Bifunctional epoxide hydrolase 2 | 2 |
Data from ChEMBL 36 via Core Engine