Compound Detail
CHEMBL552513
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O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@@H]3CNC[C@H]3O)ccc12
Basic Information
| ChEMBL ID | CHEMBL552513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGXFLZNXZMMWLK-RTBURBONSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
2.85
ALogP
5
HBA
3
HBD
83.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 2.512 | nM | 8.6 | Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition ... | 19191585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 19191585 | 10.1021/jm801528x | P2X purinoceptor 7 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine