Compound Detail
CHEMBL493076
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C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1
Basic Information
| ChEMBL ID | CHEMBL493076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCUHFWIFSHROPY-RWPZCVJISA-N |
1
Targets
4
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
518.4
MW (Da)
3.70
ALogP
5
HBA
3
HBD
116.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 2 CHEMBL5963 | EC50 | 6.7 | 6.7 | 199.5 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 2 | EC50 | = | 199.53 | nM | 6.7 | Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on ... | 18720984 |
| Proteinase-activated receptor 2 | EC50 | = | 200.0 | nM | 6.7 | Agonist activity at human PAR2 expressed in HEK293T cells assessed as increase i... | 23895492 |
| Proteinase-activated receptor 2 | EC50 | = | 200.0 | nM | 6.7 | Agonist activity at human PAR2 expressed in HEK293T cells assessed as stimulatio... | 23895492 |
| Proteinase-activated receptor 2 | EC50 | = | 200.0 | nM | 6.7 | Agonist activity at human PAR2 expressed in HEK293T cells assessed as stimulatio... | 23895492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 18720984 | 10.1021/jm800754r | Proteinase-activated receptor 2 | 3 |
| 23895492 | 10.1021/jm400638v | Proteinase-activated receptor 2 | 3 |
| 18720984 | 10.1021/jm800754r | Rattus norvegicus | 2 |
| 18720984 | 10.1021/jm800754r | Liver microsomes | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 18720984 | 10.1021/jm800754r | Proteinase-activated receptor 3 | 1 |
| 18720984 | 10.1021/jm800754r | Proteinase-activated receptor 4 | 1 |
| 18720984 | 10.1021/jm800754r | Proteinase-activated receptor 1 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 32353859 | 10.1038/s41586-020-2286-9 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine