Compound Detail
CHEMBL461639
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CC(C)=CN1C[C@@H](c2ccccc2)[C@H](C(=O)N/N=C(\C)c2cccc(Br)c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL461639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWPZAGFGUDBXOK-JLCFHOEASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
4.46
ALogP
3
HBA
1
HBD
61.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 2 CHEMBL5963 | EC50 | 7.3 | 7.3 | 50.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 2 | EC50 | = | 50.12 | nM | 7.3 | Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on ... | 18720984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18720984 | 10.1021/jm800754r | Proteinase-activated receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine