Compound Detail
CHEMBL3663282
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C[C@H]1Cn2c(nnc2C2CCCN(C(=O)OC(C)(C)C)C2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
Basic Information
| ChEMBL ID | CHEMBL3663282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZOGDRKMTWGOSH-LBAUFKAWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
528.0
MW (Da)
5.11
ALogP
6
HBA
0
HBD
80.6
PSA (Ų)
0.55
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL2496 | IC50 | 5.94 | 5.94 | 1142.9 | 2 |
| P2X purinoceptor 7 CHEMBL5183 | IC50 | 5.94 | 5.94 | 1143.0 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 5.75 | 5.75 | 1790.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 1142.9 | nM | 5.94 | FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... | - |
| P2X purinoceptor 7 | IC50 | = | 1143.0 | nM | 5.94 | Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... | - |
| P2X purinoceptor 7 | IC50 | = | 1143.0 | nM | 5.94 | P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... | - |
| P2X purinoceptor 7 | IC50 | = | 1790.6 | nM | 5.75 | FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... | - |
| P2X purinoceptor 7 | IC50 | = | 1791.0 | nM | 5.75 | Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... | - |
| P2X purinoceptor 7 | IC50 | = | 1791.0 | nM | 5.75 | P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... | - |
Data from ChEMBL 36 via Core Engine