Compound Detail
CHEMBL4521017
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Basic Information
| ChEMBL ID | CHEMBL4521017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APMQUMCNTBOSHY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.8
MW (Da)
5.27
ALogP
4
HBA
2
HBD
98.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 4 CHEMBL2104 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 53.5 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 4 | IC50 | = | 15.0 | nM | 7.82 | Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed a... | 31746599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31746599 | 10.1021/acs.jmedchem.9b01304 | P2X purinoceptor 4 | 1 |
| 31746599 | 10.1021/acs.jmedchem.9b01304 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 31746599 | 10.1021/acs.jmedchem.9b01304 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine