Compound Detail
CHEMBL255742
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COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)[C@H](CC(C)C)C2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL255742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQHVVWQJRVCDPO-JOCHJYFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.06
ALogP
5
HBA
1
HBD
90.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| P2X purinoceptor 7 CHEMBL2496 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 430.0 | nM | 6.37 | Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of... | 18272365 |
| P2X purinoceptor 7 | IC50 | = | 4500.0 | nM | 5.35 | Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of c... | 18272365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18272365 | 10.1016/j.bmcl.2008.01.094 | P2X purinoceptor 7 | 2 |
Data from ChEMBL 36 via Core Engine