Compound Detail
CHEMBL3697524
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Cc1cccc(-c2nnc3n2C[C@H]2CCC[C@@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL3697524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBZULESLUAZFRE-DYVFJYSZSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
461.9
MW (Da)
5.07
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.43
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL2496 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 5.43 | 5.43 | 3698.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | Ki | = | 5.0 | nM | 8.3 | Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... | - |
| P2X purinoceptor 7 | Ki | = | 5.0 | nM | 8.3 | Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... | - |
| P2X purinoceptor 7 | IC50 | = | 3698.3 | nM | 5.43 | FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... | - |
| P2X purinoceptor 7 | IC50 | = | 3698.0 | nM | 5.43 | Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... | - |
| P2X purinoceptor 7 | IC50 | = | 3698.0 | nM | 5.43 | P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... | - |
Data from ChEMBL 36 via Core Engine