Compound Detail
CHEMBL4128763
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C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21
Basic Information
| ChEMBL ID | CHEMBL4128763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJAOGFGHTPYADT-SFHVURJKSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
571.5
MW (Da)
7.46
ALogP
6
HBA
1
HBD
89.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 2 CHEMBL5963 | IC50 | 7.64 | 6.41 | 23.0 | 2 |
| Proteinase-activated receptor 4 CHEMBL4691 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 227.2 | - | Chlorocebus sabaeus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 2 | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity at PAR2 (unknown origin) | 38197367 |
| Proteinase-activated receptor 4 | IC50 | = | 380.0 | nM | 6.42 | Antagonist activity at human PAR4 | 29457894 |
| Proteinase-activated receptor 2 | IC50 | = | 6600.0 | nM | 5.18 | Antagonist activity at PAR2 in human 1321N1 cells assessed as inhibition of tryp... | 29798827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32353859 | 10.1038/s41586-020-2286-9 | SARS-CoV-2 | 3 |
| 32353859 | 10.1038/s41586-020-2286-9 | Vero C1008 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 29798827 | 10.1016/j.bmcl.2018.05.032 | Proteinase-activated receptor 2 | 1 |
| 32353859 | 10.1038/s41586-020-2286-9 | ADMET | 1 |
| 29457894 | 10.1021/acs.jmedchem.7b01844 | Proteinase-activated receptor 4 | 1 |
| 29457894 | 10.1021/acs.jmedchem.7b01844 | Proteinase-activated receptor 1 | 1 |
| 29457894 | 10.1021/acs.jmedchem.7b01844 | Proteinase-activated receptor 2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38197367 | 10.1021/acs.jmedchem.3c01861 | Proteinase-activated receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine