Compound Detail
CHEMBL3098249
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CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(O)CO)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL3098249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDKXOVMOLXKMOG-HRXYOTLZSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
1.37
ALogP
12
HBA
5
HBD
158.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2188 | IC50 | 6.83 | 6.83 | 148.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13.8 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 7.039 | nM | Rattus norvegicus |
| T1/2 | 1.72 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | IC50 | = | 148.0 | nM | 6.83 | Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as in... | 24332627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332627 | 10.1016/j.bmcl.2013.11.055 | Rattus norvegicus | 5 |
| 24332627 | 10.1016/j.bmcl.2013.11.055 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine