Compound Detail
CHEMBL4873868
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COC(=O)[C@H](C)NC(=O)c1ccc(C#Cc2ccc3c(c2)C=C([N+](=O)[O-])C(C(F)(F)F)O3)cc1
Basic Information
| ChEMBL ID | CHEMBL4873868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEIWOVLVQXLWPQ-SZQRVLIRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
3.32
ALogP
6
HBA
1
HBD
107.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.17 | 5.17 | 6840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | IC50 | = | 6840.0 | nM | 5.17 | Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells asses... | 33831560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33831560 | 10.1016/j.bmcl.2021.128008 | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine