Compound Detail
CHEMBL3582249
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CCOC(=O)[C@H]1CCCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL3582249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLDPKSQUDSODMU-CJNGLKHVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.4
MW (Da)
4.36
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 2 CHEMBL5963 | IC50 | 5.48 | 5.355 | 3300.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 2 | IC50 | = | 3300.0 | nM | 5.48 | Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of S... | 26005518 |
| Proteinase-activated receptor 2 | IC50 | = | 4400.0 | nM | 5.36 | Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of U... | 26005518 |
| Proteinase-activated receptor 2 | IC50 | = | 4800.0 | nM | 5.32 | Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of t... | 26005518 |
| Proteinase-activated receptor 2 | IC50 | = | 5500.0 | nM | 5.26 | Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of t... | 26005518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26005518 | 10.1021/acsmedchemlett.5b00147 | Proteinase-activated receptor 2 | 4 |
Data from ChEMBL 36 via Core Engine