Compound Detail
CHEMBL577977
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Cn1cc(C(=O)OC[C@H]2CN(Cc3ccc([N+](=O)[O-])cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL577977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBGNXJHKDGUQME-XMMPIXPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
578.6
MW (Da)
4.50
ALogP
9
HBA
1
HBD
124.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 1420.0 | nM | 5.85 | Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... | 19800793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19800793 | 10.1016/j.bmcl.2009.09.053 | P2X purinoceptor 7 | 3 |
Data from ChEMBL 36 via Core Engine