Compound Detail
CHEMBL1766287
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NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1766287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSEPEVFNTFMBAE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
4.96
ALogP
5
HBA
3
HBD
119.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1502.43 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 415.0 | nM | Rattus norvegicus |
| T1/2 | 13.0 | hr | Rattus norvegicus |
| Tmax | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluor... | 21434686 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay | 21434686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21434686 | 10.1021/jm2001376 | Rattus norvegicus | 7 |
| 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 |
| 21434686 | 10.1021/jm2001376 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 21434686 | 10.1021/jm2001376 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine