Compound Detail
CHEMBL5093683
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O=C(NC12CC3CC(F)(CC(C1)c1ccccc13)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5093683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBDCJZQWPLMRSY-ZDQKIBCQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
5.68
ALogP
3
HBA
3
HBD
87.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | 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 | = | 0.4 | nM | 9.4 | Inhibition of rat recombinant sEH using CMNPC as substrate incubated for 5 mins ... | 33945278 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 min... | 33945278 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of mouse recombinant sEH using CMNPC as substrate incubated for 5 min... | 33945278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33945278 | 10.1021/acs.jmedchem.0c01601 | ADMET | 6 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Bifunctional epoxide hydrolase 2 | 3 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | No relevant target | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | SH-SY5Y | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Cytochrome c oxidase subunit 2 | 1 |
Data from ChEMBL 36 via Core Engine