Compound Detail
CHEMBL3947017
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Basic Information
| ChEMBL ID | CHEMBL3947017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCTZNTUJEJXMFG-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.9
MW (Da)
3.25
ALogP
8
HBA
2
HBD
115.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.18 | 7.18 | 66.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 66.0 | nM | 7.18 | Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with huma... | - |
| P2X purinoceptor 3 | IC50 | = | 66.0 | nM | 7.18 | Antagonist activity at human P2X3 receptor expressed in rat C6-BU-1 cells | 33540044 |
| P2X purinoceptor 3 | IC50 | = | 66.0 | nM | 7.18 | P2X3 Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with... | - |
| P2X purinoceptor 3 | IC50 | = | 66.0 | nM | 7.18 | Human P2X3 Receptor Inhibition Assay: Stably expressing cell line (C6BU-1 transf... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33540044 | 10.1016/j.bmcl.2021.127833 | ADMET | 2 |
| 33540044 | 10.1016/j.bmcl.2021.127833 | P2X purinoceptor 3 | 1 |
| 33540044 | 10.1016/j.bmcl.2021.127833 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine