Compound Detail
CHEMBL4128106
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COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)C2C2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4128106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTYJTFKUZIVXIR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
5.04
ALogP
7
HBA
1
HBD
105.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 13.5 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 21.0 | nM | 7.68 | Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed a... | 29805055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29805055 | 10.1016/j.bmcl.2017.04.060 | Rattus norvegicus | 3 |
| 29805055 | 10.1016/j.bmcl.2017.04.060 | P2X purinoceptor 3 | 1 |
Data from ChEMBL 36 via Core Engine