Compound Detail
CHEMBL4749954
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Basic Information
| ChEMBL ID | CHEMBL4749954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTTCINWLVDFNTR-HZJYTTRNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
383.6
MW (Da)
7.16
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.8 | 4.8 | 15700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant human sEH expressed in baculovirus expression system u... | 33320645 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of recombinant rat sEH expressed in baculovirus expression system usi... | 33320645 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of recombinant mouse sEH expressed in baculovirus expression system u... | 33320645 |
| THP-1 | IC50 | = | 15700.0 | nM | 4.8 | Inhibition of LPS-induced TNFalpha production in human THP-1 cells incubated for... | 33479624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33320645 | 10.1021/acs.jnatprod.0c00938 | Bifunctional epoxide hydrolase 2 | 3 |
| 33479624 | 10.1039/d0md00208a | THP-1 | 2 |
Data from ChEMBL 36 via Core Engine