Compound Detail
CHEMBL2324342
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CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
Basic Information
| ChEMBL ID | CHEMBL2324342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCUPKBZOPSOXOE-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.23
ALogP
7
HBA
1
HBD
94.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| P2X2/P2X3 receptor CHEMBL3137277 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 21.0 | nM | 7.68 | Antagonist activity at human P2X3 expressed in rat liver endothelium cells asses... | 23121096 |
| P2X2/P2X3 receptor | IC50 | = | 74.0 | nM | 7.13 | Antagonist activity at rat P2X2/3 expressed in HEK-293 cells assessed as inhibit... | 23121096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23121096 | 10.1021/jm3011433 | P2X2/P2X3 receptor | 1 |
| 23121096 | 10.1021/jm3011433 | P2X purinoceptor 3 | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine