Compound Detail
CHEMBL4535555
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O=C(NC1C2CC3C4CC5CC3C1C(C5)C4C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4535555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTHDOQBQEZCDCT-TZYVQZSTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
4.69
ALogP
3
HBA
3
HBD
87.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant human liver soluble epoxide hydrolase expressed in bac... | 31488357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31488357 | 10.1016/j.bmc.2019.115078 | ADMET | 4 |
| 31488357 | 10.1016/j.bmc.2019.115078 | Bifunctional epoxide hydrolase 2 | 2 |
| 31488357 | 10.1016/j.bmc.2019.115078 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine