Compound Detail
CHEMBL4470628
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CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)O)CC3(C)C)nc12
Basic Information
| ChEMBL ID | CHEMBL4470628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWMWBKDKJCKQAH-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
3.59
ALogP
6
HBA
1
HBD
108.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 2 CHEMBL5963 | IC50 | 8.7 | 7.34 | 2.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 2 | IC50 | = | 2.0 | nM | 8.7 | Antagonist activity at PAR2 in human EAhy926 cells assessed as inhibition of try... | 30655958 |
| Proteinase-activated receptor 2 | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at PAR2 in human EAhy926 cells assessed as inhibition of SLI... | 30655958 |
| Proteinase-activated receptor 2 | IC50 | = | 480.0 | nM | 6.32 | Antagonist activity at PAR2 in human MDA-MB-231 cells assessed as inhibition of ... | 30655958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655958 | 10.1021/acsmedchemlett.8b00538 | Proteinase-activated receptor 2 | 3 |
Data from ChEMBL 36 via Core Engine