Compound Detail
CHEMBL5193198
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CCCCc1nc2cc(-c3ccccc3)c(C=O)nc2n1CCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5193198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMCGVFZGCFVHRD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
565.8
MW (Da)
7.12
ALogP
6
HBA
1
HBD
80.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 18400.0 | nM | 4.74 | Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reducti... | 35849939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35849939 | 10.1016/j.ejmech.2022.114556 | P2X purinoceptor 3 | 1 |
Data from ChEMBL 36 via Core Engine