Compound Detail
CHEMBL4745610
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O=C(Cc1ccccc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
Basic Information
| ChEMBL ID | CHEMBL4745610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLFNHZWFKGOWRN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
550.1
MW (Da)
5.50
ALogP
6
HBA
2
HBD
86.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.09
Ki 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 10.09 | 10.09 | 0.1 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | Ki | 8.32 | 8.32 | 4.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 820.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1476.7 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.02833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.082 | nM | 10.09 | Inhibition of recombinant human sEH using PHOME as substrate measured after 15 m... | 33248848 |
| Bifunctional epoxide hydrolase 2 | Ki | = | 4.77 | nM | 8.32 | Mixed-type inhibition of recombinant human sEH using PHOME as substrate measured... | 33248848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33248848 | 10.1016/j.ejmech.2020.113028 | Mus musculus | 8 |
| 33248848 | 10.1016/j.ejmech.2020.113028 | ADMET | 6 |
| 33248848 | 10.1016/j.ejmech.2020.113028 | Bifunctional epoxide hydrolase 2 | 4 |
| 33248848 | 10.1016/j.ejmech.2020.113028 | No relevant target | 1 |
| 33248848 | 10.1016/j.ejmech.2020.113028 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine