Compound Detail
CHEMBL3740684
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Cc1cc(F)c(-c2ccnn(C)c2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL3740684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKXJURJNRHYYSL-SFHVURJKSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
3.50
ALogP
5
HBA
1
HBD
84.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.1 | 7.995 | 8.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1121.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 64.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 ce... | 26460788 |
| P2X purinoceptor 7 | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-... | 26460788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26460788 | 10.1021/acs.jmedchem.5b00365 | Rattus norvegicus | 5 |
| 26460788 | 10.1021/acs.jmedchem.5b00365 | P2X purinoceptor 7 | 2 |
| 26460788 | 10.1021/acs.jmedchem.5b00365 | Liver microsome | 2 |
| 26460788 | 10.1021/acs.jmedchem.5b00365 | Salmonella typhimurium | 1 |
| 26460788 | 10.1021/acs.jmedchem.5b00365 | Cytochrome P450 3A4 | 1 |
| 26460788 | 10.1021/acs.jmedchem.5b00365 | Cytochrome P450 2D6 | 1 |
| 26460788 | 10.1021/acs.jmedchem.5b00365 | Cytochrome P450 2C9 | 1 |
| 26460788 | 10.1021/acs.jmedchem.5b00365 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine