Compound Detail
CHEMBL4779073
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O=C(NC12CC3CC(CC(C3)O1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4779073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUSNDHHKQPKMJV-DAOKZDJMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
3.68
ALogP
4
HBA
3
HBD
96.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.05 | 8.05 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substra... | 32787085 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 min... | 33945278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787085 | 10.1021/acs.jmedchem.0c00310 | ADMET | 3 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | Bifunctional epoxide hydrolase 2 | 1 |
| 32787085 | 10.1021/acs.jmedchem.0c00310 | No relevant target | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine