Compound Detail
CHEMBL3697534
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Cc1c(C(=O)N2[C@H]3CC[C@@H]2c2nnc(-c4ccccn4)n2C3)cccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3697534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAFAGPLAUVJQTL-SUMWQHHRSA-N |
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
4.03
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.11
Ki 8 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 8.11 | 7.4325 | 7.7 | 4 |
| P2X purinoceptor 7 CHEMBL2496 | Ki | 7.9 | 7.8933 | 12.6 | 3 |
| P2X purinoceptor 7 CHEMBL4805 | Ki | 7.9 | 7.895 | 12.6 | 4 |
| P2X purinoceptor 7 CHEMBL5183 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| P2X purinoceptor 7 CHEMBL2496 | IC50 | 5.4 | 5.18 | 3981.0 | 3 |
| P2X purinoceptor 7 CHEMBL5183 | IC50 | 5.07 | 5.07 | 8492.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine