Compound Detail
CHEMBL3582251
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CC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(C)(C)C)c3n2)C(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL3582251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPMAKYFEOQOERX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
5.30
ALogP
6
HBA
0
HBD
80.0
PSA (Ų)
0.47
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 2 CHEMBL5963 | IC50 | 8.38 | 8.35 | 4.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 2 | IC50 | = | 4.2 | nM | 8.38 | Antagonist activity against PAR2 in human HT29 cells assessed as inhibition of S... | 26005518 |
| Proteinase-activated receptor 2 | IC50 | = | 4.8 | nM | 8.32 | 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