Compound Detail
CHEMBL336292
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CCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL336292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLIAJZQKKBOFJR-WOUKDFQISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
648.2
MW (Da)
1.12
ALogP
14
HBA
7
HBD
269.9
PSA (Ų)
0.08
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.89
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| P2Y purinoceptor 11 CHEMBL4867 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | EC50 | = | 1.3 | nM | 8.89 | The compound was evaluated for antagonist activity against phospholipase C coupl... | 12213051 |
| Unchecked | IC50 | = | 2.512 | nM | 8.6 | Platelet P2T receptor antagonist activity in human platelet assay | 9925726 |
| P2Y purinoceptor 12 | IC50 | = | 2.512 | nM | 8.6 | Antagonist activity at P2Y12 receptor in human platelets assessed as inhibition ... | 27133596 |
| P2Y purinoceptor 11 | EC50 | = | 1500.0 | nM | 5.82 | Agonist activity against phospholipase C coupled human P2Y purinoceptor 11 (P2Y1... | 12213051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 11 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 12 | 1 |
| 9925726 | 10.1021/jm981072s | Unchecked | 1 |
| 9925726 | 10.1021/jm981072s | Rattus norvegicus | 1 |
| 27133596 | 10.1016/j.bmcl.2016.04.030 | P2Y purinoceptor 12 | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
Data from ChEMBL 36 via Core Engine