Compound Detail
CHEMBL1774892
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Basic Information
| ChEMBL ID | CHEMBL1774892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZTYQKZVXFALHW-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
6.60
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Ki 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| P2Y purinoceptor 14 CHEMBL1770046 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.85 | 7.85 | 14.0 | 2 |
| Uncharacterized protein CHEMBL3831325 | IC50 | 7.84 | 7.84 | 14.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.1 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 23000.0 | nM | Mus musculus |
| F | 12.0 | % | Mus musculus |
| F | 12.0 | % | Mus musculus |
| F | 12.0 | % | Mus musculus |
| T1/2 | 2.7 | hr | Mus musculus |
| T1/2 | 2.7 | hr | Mus musculus |
| T1/2 | 2.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at chimpanzee P2Y14 receptor expressed in HEK293 cells asses... | 21507640 |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of chimpanzee P2Y14 receptor | 31071548 |
| P2Y purinoceptor 14 | IC50 | = | 14.0 | nM | 7.85 | Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed a... | 21507640 |
| P2Y purinoceptor 14 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of mouse P2Y14 receptor | 31071548 |
| Unchecked | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]-UDP from chimpanzee P2Y14 receptor expressed in HEK293 cell... | 21507640 |
| Unchecked | Ki | = | 14.0 | nM | 7.85 | Inhibition of chimpanzee P2Y14 receptor | 31071548 |
| Uncharacterized protein | IC50 | = | 14.4 | nM | 7.84 | Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-e... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21507640 | 10.1016/j.bmcl.2011.03.081 | Mus musculus | 5 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | ADMET | 4 |
| 21507640 | 10.1016/j.bmcl.2011.03.081 | Unchecked | 2 |
| 31071548 | 10.1016/j.ejmech.2019.04.068 | Unchecked | 2 |
| 21507640 | 10.1016/j.bmcl.2011.03.081 | P2Y purinoceptor 14 | 1 |
| 21507640 | 10.1016/j.bmcl.2011.03.081 | Hepatocyte | 1 |
| 31071548 | 10.1016/j.ejmech.2019.04.068 | P2Y purinoceptor 14 | 1 |
Data from ChEMBL 36 via Core Engine