Compound Detail
CHEMBL4852231
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COC(=O)CC(C)(C)CC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
Basic Information
| ChEMBL ID | CHEMBL4852231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLXKMXANNSZRQM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
3.07
ALogP
6
HBA
1
HBD
107.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | IC50 | = | 5900.0 | nM | 5.23 | 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