Compound Detail
CHEMBL6067740
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COc1ccc(-c2nnc3n2C[C@H]2CCC[C@@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)nc1
Basic Information
| ChEMBL ID | CHEMBL6067740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSXAXRWRVKMMQX-PXAZEXFGSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
477.9
MW (Da)
4.77
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.81
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL2496 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| P2X purinoceptor 7 CHEMBL2496 | IC50 | 5.81 | 5.81 | 1542.0 | 1 |
| P2X purinoceptor 7 CHEMBL5183 | IC50 | 5.81 | 5.81 | 1542.0 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 5.72 | 5.72 | 1906.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | Ki | = | 4.0 | nM | 8.4 | Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... | - |
| P2X purinoceptor 7 | Ki | = | 4.0 | nM | 8.4 | Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... | - |
| P2X purinoceptor 7 | IC50 | = | 1542.0 | nM | 5.81 | Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... | - |
| P2X purinoceptor 7 | IC50 | = | 1542.0 | nM | 5.81 | P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... | - |
| P2X purinoceptor 7 | IC50 | = | 1906.0 | nM | 5.72 | Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... | - |
| P2X purinoceptor 7 | IC50 | = | 1906.0 | nM | 5.72 | P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... | - |
Data from ChEMBL 36 via Core Engine