Compound Detail
CHEMBL226857
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CNc1nc(C(=O)O)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL226857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUOMGUSMLUKJOQ-WUUFAPOGSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.3
MW (Da)
0.10
ALogP
10
HBA
6
HBD
226.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.06
Ki 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 6.06 | 6.06 | 870.0 | 2 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 5.84 | 5.84 | 1430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 870.0 | nM | 6.06 | Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as... | 17564423 |
| P2Y purinoceptor 1 | IC50 | = | 870.96 | nM | 6.06 | Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as... | 17564423 |
| P2Y purinoceptor 1 | Ki | = | 1430.0 | nM | 5.84 | Displacement of [3H]MRS-2270 from human P2Y1 receptor expressed in Sf9 cells | 17564423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17564423 | 10.1021/jm0700971 | P2Y purinoceptor 1 | 3 |
Data from ChEMBL 36 via Core Engine