Compound Detail
CHEMBL497967
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Basic Information
| ChEMBL ID | CHEMBL497967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQKFSJQXALUJCS-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
3.89
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.3 | 8.0725 | 5.0 | 4 |
| P2X purinoceptor 7 CHEMBL2496 | IC50 | 7.4 | 7.375 | 39.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.94 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 0.39 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1368.93 | nM | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Vd | 0.9 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 5.012 | nM | 8.3 | Antagonist activity at human recombinant P2X7 receptor expressed in differentiat... | 18438986 |
| P2X purinoceptor 7 | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition ... | 19191585 |
| P2X purinoceptor 7 | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity against human P2X7R stably transfected in human 1321N1 cells... | 35660250 |
| P2X purinoceptor 7 | IC50 | = | 10.23 | nM | 7.99 | Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1... | 18438986 |
| P2X purinoceptor 7 | IC50 | = | 39.81 | nM | 7.4 | Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP... | 19191585 |
| P2X purinoceptor 7 | IC50 | = | 44.67 | nM | 7.35 | Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 c... | 18438986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18438986 | 10.1021/jm701516f | Rattus norvegicus | 11 |
| 18438986 | 10.1021/jm701516f | P2X purinoceptor 7 | 3 |
| 19191585 | 10.1021/jm801528x | P2X purinoceptor 7 | 2 |
| 18438986 | 10.1021/jm701516f | Mus musculus | 1 |
| 35660250 | 10.1016/j.ejmech.2022.114491 | P2X purinoceptor 7 | 1 |
Data from ChEMBL 36 via Core Engine