Compound Detail
CHEMBL3144477
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CO[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL3144477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEJBMWNYMQAWBL-IOSLPCCCSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
441.2
MW (Da)
-1.09
ALogP
11
HBA
5
HBD
221.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.89
IC50 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 4.89 | 4.89 | 12900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 12400.0 | nM | 4.91 | Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phos... | 9457242 |
| P2Y purinoceptor 1 | EC50 | = | 12900.0 | nM | 4.89 | Agonist activity at P2Y1 receptor measured as capacity to stimulate 50% phosphol... | 9457242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9457242 | 10.1021/jm970433l | P2Y purinoceptor 1 | 4 |
Data from ChEMBL 36 via Core Engine