Compound Detail
CHEMBL4760255
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CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4760255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHARQGGTXDVTFG-NSHDSACASA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
4.76
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | Ki | 8.0 | 8.0 | 9.9 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | Ki | = | 9.91 | nM | 8.0 | Inhibition of recombinant human sEH expressed in baculovirus expression system a... | 33007552 |
| Bifunctional epoxide hydrolase 2 | Ki | = | 9.91 | nM | 8.0 | FRET-displacement assay: FRET assays to determine Ki for the compounds of Table ... | - |
| Bifunctional epoxide hydrolase 2 | Ki | = | 9.91 | nM | 8.0 | FRET-displacement assay: FRET assays to determine Ki for the compounds of Table ... | - |
| Bifunctional epoxide hydrolase 2 | Ki | = | 9.91 | nM | 8.0 | Assays for Epoxide Hydrolase Activity: Any of a number of standard assays for de... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007552 | 10.1016/j.bmc.2020.115735 | No relevant target | 2 |
| 33007552 | 10.1016/j.bmc.2020.115735 | Bifunctional epoxide hydrolase 2 | 2 |
Data from ChEMBL 36 via Core Engine