Compound Detail
CHEMBL3697531
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O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3ccccn3)n1C2
Basic Information
| ChEMBL ID | CHEMBL3697531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCAGFSLZIXNIAQ-XHDPSFHLSA-N |
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
433.8
MW (Da)
4.37
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.2
Ki 8 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.2 | 7.4 | 6.3 | 4 |
| P2X purinoceptor 7 CHEMBL2496 | Ki | 8.1 | 8.1 | 7.9 | 3 |
| P2X purinoceptor 7 CHEMBL4805 | Ki | 8.1 | 7.9475 | 7.9 | 4 |
| P2X purinoceptor 7 CHEMBL5183 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| P2X purinoceptor 7 CHEMBL2496 | IC50 | 5.8 | 5.5333 | 1584.9 | 3 |
| P2X purinoceptor 7 CHEMBL5183 | IC50 | 5.8 | 5.8 | 1585.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine