Compound Detail
CHEMBL3741076
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CN1C=C(C(=O)Nc2cc(-c3ccn[nH]c3=O)ccc2F)[C@H](c2ccc(F)cc2)CC1=O
Basic Information
| ChEMBL ID | CHEMBL3741076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAXDJNORLXDSSS-KRWDZBQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
3.18
ALogP
4
HBA
2
HBD
95.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 7.58 | 7.575 | 26.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 7 | IC50 | = | 26.0 | nM | 7.58 | Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 ce... | 26460788 |
| P2X purinoceptor 7 | IC50 | = | 27.0 | nM | 7.57 | Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-... | 26460788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26460788 | 10.1021/acs.jmedchem.5b00365 | P2X purinoceptor 7 | 2 |
| 26460788 | 10.1021/acs.jmedchem.5b00365 | Salmonella typhimurium | 1 |
Data from ChEMBL 36 via Core Engine