Compound Detail
CHEMBL3697529
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Cc1ccc(-c2nnc3n2C[C@H]2CCC[C@@H]3N2C(=O)c2ccnc(C(F)(F)F)c2Cl)s1
Basic Information
| ChEMBL ID | CHEMBL3697529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVKYIOZRKRHELJ-YPMHNXCESA-N |
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
467.9
MW (Da)
5.13
ALogP
6
HBA
0
HBD
63.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.29
Ki 5 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL2496 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | Ki | 7.6 | 7.6 | 25.0 | 4 |
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.29 | 7.085 | 51.0 | 4 |
| P2X purinoceptor 7 CHEMBL2496 | IC50 | 7.1 | 7.1 | 79.8 | 2 |
| P2X purinoceptor 7 CHEMBL5183 | IC50 | 7.1 | 7.1 | 79.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine