Compound Detail
CHEMBL1766296
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CC(C)(C)c1cc(CNC(=O)Nc2cccc(C(F)(F)F)c2)nn1-c1ccc(S(C)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1766296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNQVOJXAYMEWDC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
4.91
ALogP
5
HBA
2
HBD
93.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluor... | 21434686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21434686 | 10.1021/jm2001376 | Prostaglandin G/H synthase 1 | 1 |
| 21434686 | 10.1021/jm2001376 | Prostaglandin G/H synthase 2 | 1 |
| 21434686 | 10.1021/jm2001376 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine