Compound Detail
CHEMBL3314306
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Cc1nc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(-c4ccc(F)cc4)ccc(O)c32)cs1
Basic Information
| ChEMBL ID | CHEMBL3314306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMWZMNUBSYYVDA-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
7.04
ALogP
5
HBA
3
HBD
77.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.1
Ki 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 10.1 | 8.235 | 0.1 | 2 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 8.24 | 8.24 | 5.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 0.08 | nM | 10.1 | Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM ... | 24931384 |
| P2Y purinoceptor 1 | Ki | = | 5.8 | nM | 8.24 | Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to id... | - |
| P2Y purinoceptor 1 | IC50 | = | 430.0 | nM | 6.37 | Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed ... | 24931384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24931384 | 10.1021/jm5006226 | P2Y purinoceptor 1 | 2 |
| 24931384 | 10.1021/jm5006226 | Liver microsome | 2 |
| 24931384 | 10.1021/jm5006226 | Liver | 1 |
Data from ChEMBL 36 via Core Engine