Compound Detail
CHEMBL4532166
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O=C(O)c1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4532166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTJAYHDQWCPUTJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
5.03
ALogP
6
HBA
2
HBD
120.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 6.69 | 6.69 | 203.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.7 | % | Rattus norvegicus |
| Fu | 0.008 | - | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 203.0 | nM | 6.69 | Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measure... | 30728111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30728111 | 10.1016/j.bmcl.2019.01.039 | ADMET | 4 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | No relevant target | 1 |
| 30728111 | 10.1016/j.bmcl.2019.01.039 | P2X purinoceptor 3 | 1 |
Data from ChEMBL 36 via Core Engine