Compound Detail
CHEMBL250832
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CCCCNc1nc(SCCC)nc2c1ncn2[C@@H]1O[C@H](/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL250832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTUUJGOJDGJFJZ-SZACSUEHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
0.76
ALogP
12
HBA
6
HBD
209.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at human P2Y12 receptor assessed as ADP-induced human platel... | 17827008 |
| P2Y purinoceptor 12 | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at human P2Y12 by aggregation assay | 27413802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827008 | 10.1016/j.bmcl.2007.07.057 | P2Y purinoceptor 12 | 1 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine