Compound Detail
CHEMBL1766288
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NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1766288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSSFQCIDYRJNEF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
4.84
ALogP
6
HBA
3
HBD
128.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 688.27 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 180.0 | nM | Rattus norvegicus |
| T1/2 | 12.0 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluor... | 21434686 |
| Prostaglandin G/H synthase 2 | IC50 | = | 900.0 | nM | 6.05 | 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 | 4 |
| 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