Compound Detail
CHEMBL3098234
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CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(Cl)s2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL3098234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CULMUKSEFZTUGJ-FDIQVDDWSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.1
MW (Da)
2.45
ALogP
12
HBA
4
HBD
138.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2188 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 64.4 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 54.45 | nM | Rattus norvegicus |
| T1/2 | 3.35 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | IC50 | = | 160.0 | nM | 6.8 | Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as in... | 24332627 |
| P2Y purinoceptor 12 | IC50 | = | 280.0 | nM | 6.55 | Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as ... | 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 | 2 |
Data from ChEMBL 36 via Core Engine