Compound Detail
CHEMBL5557370
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Basic Information
| ChEMBL ID | CHEMBL5557370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMPWLXOPMAMOCA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
14
PK Parameters
17
Publications
0
Known Names
Molecular Properties
346.2
MW (Da)
3.34
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
Kd 1 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | Kd | 9.96 | 9.96 | 0.1 | 1 |
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.71 | 4.71 | 19600.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 4.05 | 4.05 | 89700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1765.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2845.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 14.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1.533 | ug.mL-1 | Mus musculus |
| Cmax | 2.895 | ug.mL-1 | Mus musculus |
| F | 75.0 | % | Mus musculus |
| T1/2 | 5.0 | hr | - |
| T1/2 | 50.0 | hr | - |
| T1/2 | 3.267 | hr | Homo sapiens |
| T1/2 | 7.6 | hr | Mus musculus |
| T1/2 | 12.6 | hr | Mus musculus |
| Tmax | 0.3 | hr | Mus musculus |
| Tmax | 0.5333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | Kd | = | 0.11 | nM | 9.96 | Binding affinity to NHS-LC-biotin-labeled P2Y14R (unknown origin) immobilized in... | 38874515 |
| P2Y purinoceptor 14 | IC50 | = | 0.6 | nM | 9.22 | Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as... | 38874515 |
| Cytochrome P450 3A4 | IC50 | = | 19600.0 | nM | 4.71 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... | 38874515 |
| P2Y purinoceptor 6 | IC50 | = | 89700.0 | nM | 4.05 | Inhibition of human P2Y6R stably expressed in UDP-stimulated HEK293 cells incuba... | 38874515 |
Literature References
Data from ChEMBL 36 via Core Engine