Compound Detail
CHEMBL1774903
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O=C(O)c1cc(-c2ccc([C@@H](O)C(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
Basic Information
| ChEMBL ID | CHEMBL1774903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLNKQIULCCRLIX-HSZRJFAPSA-N |
3
Targets
8
Activities
2
Assay Types
11
PK Parameters
9
Publications
0
Known Names
Molecular Properties
472.4
MW (Da)
7.19
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.4
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| P2Y purinoceptor 14 CHEMBL1770046 | Ki | 8.4 | 7.145 | 4.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 8.4 | 7.5633 | 4.0 | 3 |
| Uncharacterized protein CHEMBL3831325 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| P2Y purinoceptor 14 CHEMBL1770046 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 113000.0 | nM | Mus musculus |
| Cmax | 113000.0 | nM | Mus musculus |
| F | 67.0 | % | Mus musculus |
| F | 67.0 | % | Mus musculus |
| F | 67.0 | % | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Antagonist activity at chimpanzee P2Y14 receptor expressed in HEK293 cells asses... | 21507640 |
| Unchecked | Ki | = | 4.0 | nM | 8.4 | Displacement of [3H]-UDP from chimpanzee P2Y14 receptor expressed in HEK293 cell... | 21507640 |
| Unchecked | Ki | = | 4.0 | nM | 8.4 | Binding affinity to chimpanzee P2Y14 receptor | 21689930 |
| P2Y purinoceptor 14 | Ki | = | 4.0 | nM | 8.4 | Inhibition of mouse P2Y14 receptor | 31071548 |
| Uncharacterized protein | IC50 | = | 5.4 | nM | 8.27 | Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-e... | - |
| P2Y purinoceptor 14 | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed a... | 21507640 |
| Unchecked | Ki | = | 1292.0 | nM | 5.89 | Binding affinity to chimpanzee P2Y14 receptor in presence of 2% human serum albu... | 21689930 |
| P2Y purinoceptor 14 | Ki | = | 1290.0 | nM | 5.89 | Inhibition of mouse P2Y14 receptor in presence of 2% HSA | 31071548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21507640 | 10.1016/j.bmcl.2011.03.081 | Mus musculus | 4 |
| 31071548 | 10.1016/j.ejmech.2019.04.068 | ADMET | 4 |
| 21689930 | 10.1016/j.bmcl.2010.12.113 | Mus musculus | 3 |
| 21507640 | 10.1016/j.bmcl.2011.03.081 | Unchecked | 2 |
| 21689930 | 10.1016/j.bmcl.2010.12.113 | Unchecked | 2 |
| 31071548 | 10.1016/j.ejmech.2019.04.068 | P2Y purinoceptor 14 | 2 |
| 21507640 | 10.1016/j.bmcl.2011.03.081 | P2Y purinoceptor 14 | 1 |
| 21507640 | 10.1016/j.bmcl.2011.03.081 | Hepatocyte | 1 |
| 21689930 | 10.1016/j.bmcl.2010.12.113 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine