Compound Detail
CHEMBL3104628
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O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(CCO)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3104628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNDITEWNUACASZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
5.71
ALogP
5
HBA
3
HBD
77.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | Ki | = | 4500.0 | nM | 5.35 | 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 |
| 24164581 | 10.1021/jm4013906 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine