Compound Detail
CHEMBL3104625
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O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(C(=O)OCc3ccccc3)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3104625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPTSTWODEIAOAF-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
616.6
MW (Da)
8.05
ALogP
5
HBA
2
HBD
83.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.23
Ki 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 7.44 | 7.44 | 36.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 5.9 | nM | 8.23 | Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM ... | 24164581 |
| P2Y purinoceptor 1 | Ki | = | 36.6 | nM | 7.44 | Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cell... | 24164581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24164581 | 10.1021/jm4013906 | P2Y purinoceptor 1 | 3 |
Data from ChEMBL 36 via Core Engine