Compound Detail
CHEMBL4854775
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Basic Information
| ChEMBL ID | CHEMBL4854775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMQDAJATCZFSSP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
9
Publications
0
Known Names
Molecular Properties
321.3
MW (Da)
4.21
ALogP
3
HBA
2
HBD
79.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14064.15 | ng.hr.mL-1 | Mus musculus |
| AUC | 7276.66 | ng.hr.mL-1 | Mus musculus |
| CL | 121.95 | mL.min-1.kg-1 | Mus musculus |
| CL | 6.03 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 59969.5 | nM | Mus musculus |
| Cmax | 5604.83 | nM | Mus musculus |
| F | 48.32 | % | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 2.316 | hr | Mus musculus |
| T1/2 | 2.559 | hr | Mus musculus |
| Tmax | 0.08333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | IC50 | = | 2.18 | nM | 8.66 | Antagonist activity at P2Y14 (unknown origin) expressed in HEK293 cells assessed... | 33667846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33667846 | 10.1016/j.ejmech.2021.113313 | ADMET | 13 |
| 33667846 | 10.1016/j.ejmech.2021.113313 | Unchecked | 10 |
| 36394994 | 10.1021/acs.jmedchem.2c01632 | No relevant target | 4 |
| 38574638 | 10.1016/j.ejmech.2024.116358 | Fatty acid-binding protein, liver | 3 |
| 33667846 | 10.1016/j.ejmech.2021.113313 | P2Y purinoceptor 14 | 2 |
| 33667846 | 10.1016/j.ejmech.2021.113313 | No relevant target | 2 |
| 33667846 | 10.1016/j.ejmech.2021.113313 | Mus musculus | 2 |
| 38959216 | 10.1021/acs.jmedchem.4c00699 | ADMET | 2 |
| 38959216 | 10.1021/acs.jmedchem.4c00699 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine