Compound Detail
CHEMBL555561
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O=C(O)CCN[C@H]1CCCN(c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)C1
Basic Information
| ChEMBL ID | CHEMBL555561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKYZBXQAJXMBEC-CKMRVLJOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
525.1
MW (Da)
4.87
ALogP
5
HBA
3
HBD
94.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 15.85 | nM | 7.8 | Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition ... | 19191585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19191585 | 10.1021/jm801528x | P2X purinoceptor 7 | 1 |
Data from ChEMBL 36 via Core Engine