Compound Detail
CHEMBL5564655
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CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CC4)nc3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5564655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMYATKASIZTVTB-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
4.00
ALogP
7
HBA
1
HBD
78.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| P2X2/P2X3 heterotrimeric receptor CHEMBL3831281 | IC50 | 5.22 | 5.22 | 5978.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 115.0 | nM | 6.94 | Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hr... | 39102524 |
| P2X2/P2X3 heterotrimeric receptor | IC50 | = | 5978.0 | nM | 5.22 | Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 ... | 39102524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X purinoceptor 3 | 1 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | P2X2/P2X3 heterotrimeric receptor | 1 |
| 39102524 | 10.1021/acs.jmedchem.4c01214 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine