Compound Detail
CHEMBL1257880
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CN(C)c1cccc2c(S(=O)(=O)N3CCC(NC(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)cccc12
Basic Information
| ChEMBL ID | CHEMBL1257880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDLXTGGQDFKXAN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
4.78
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epoxide hydrolase 1 CHEMBL1968 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.1 | 9.1 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay | 20812725 |
| Epoxide hydrolase 1 | IC50 | = | 0.8 | nM | 9.1 | Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases. | - |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.8 | nM | 9.1 | Fluorescent Based Assay: IC50 values were determined using a sensitive fluoresce... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20812725 | 10.1021/jm100691c | Bifunctional epoxide hydrolase 2 | 2 |
| 20812725 | 10.1021/jm100691c | No relevant target | 1 |
| 20812725 | 10.1021/jm100691c | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine