Compound Detail
CHEMBL3819535
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CCCCCCC(Sc1nc(Cl)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL3819535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISCKLAJIVFQTBO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
601.1
MW (Da)
6.68
ALogP
7
HBA
1
HBD
84.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of recombinant human sHE assessed as product formation preincubated f... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00042H | Peroxisome proliferator-activated receptor alpha | 1 |
| - | 10.1039/C6MD00042H | Peroxisome proliferator-activated receptor delta | 1 |
| - | 10.1039/C6MD00042H | Peroxisome proliferator-activated receptor gamma | 1 |
| - | 10.1039/C6MD00042H | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine