Compound Detail
CHEMBL4546396
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Basic Information
| ChEMBL ID | CHEMBL4546396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZCDZTJYZBKDBO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
2.91
ALogP
7
HBA
0
HBD
73.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 33.0 | nM | 7.48 | Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-o... | 27423478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27423478 | 10.1016/j.bmcl.2016.07.009 | ADMET | 2 |
| 27423478 | 10.1016/j.bmcl.2016.07.009 | P2X purinoceptor 3 | 1 |
| 27423478 | 10.1016/j.bmcl.2016.07.009 | No relevant target | 1 |
| 27423478 | 10.1016/j.bmcl.2016.07.009 | Caco-2 | 1 |
| 27423478 | 10.1016/j.bmcl.2016.07.009 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine