Compound Detail
CHEMBL4781218
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O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
Basic Information
| ChEMBL ID | CHEMBL4781218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPQCLGGPYLETEY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
585.5
MW (Da)
6.62
ALogP
6
HBA
3
HBD
98.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of recombinant human sEH using PHOME as substrate measured after 15 m... | 33248848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33248848 | 10.1016/j.ejmech.2020.113028 | Bifunctional epoxide hydrolase 2 | 3 |
| 33248848 | 10.1016/j.ejmech.2020.113028 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine