Compound Detail
CHEMBL5562824
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CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL5562824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKFFNEABSLQYPM-MRXNPFEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
501.0
MW (Da)
3.73
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.62
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| P2X2/P2X3 receptor CHEMBL3137277 | IC50 | 6.26 | 6.26 | 547.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 37.0 | nM | 7.43 | Antagonist activity at human P2X3 receptor | 39102524 |
| P2X2/P2X3 receptor | IC50 | = | 547.2 | nM | 6.26 | Antagonist activity at rat P2X2/3 receptor | 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 receptor | 1 |
Data from ChEMBL 36 via Core Engine