Compound Detail
CHEMBL3739741
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COC[C@H](O)Cn1c(=O)cnn(-c2ccc(C)c(NC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3739741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXCQGTYDWZDCCM-RTWAWAEBSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
1.32
ALogP
9
HBA
2
HBD
135.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.77 | 7.645 | 17.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 279.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 20.0 | % | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 17.0 | nM | 7.77 | Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-... | 26460788 |
| P2X purinoceptor 7 | IC50 | = | 30.0 | nM | 7.52 | Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 ce... | 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