Compound Detail
CHEMBL2111533
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Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL2111533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOSUREDDZAHDRQ-PHPBVZTRSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.2
MW (Da)
-0.97
ALogP
13
HBA
7
HBD
269.9
PSA (Ų)
0.21
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 7.85 | 6.7 | 14.0 | 2 |
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 7.28 | 6.55 | 52.0 | 2 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 7.07 | 7.055 | 85.0 | 2 |
| P2Y purinoceptor 11 CHEMBL4867 | EC50 | 4.76 | 4.76 | 17250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 14.0 | nM | 7.85 | Measure of Agonist Potency at turkey Purinoceptor P2Y1 stably expressed in 131N1... | 11754592 |
| P2Y purinoceptor 1 | EC50 | = | 52.0 | nM | 7.28 | Measure of Agonist Potency at human P2Y purinoceptor 1 (hP2Y1) stably expressed ... | 11754592 |
| P2Y purinoceptor 2 | EC50 | = | 85.0 | nM | 7.07 | Measure of Agonist Potency at human P2Y purinoceptor 2 (hP2Y2) stably expressed ... | 11754592 |
| P2Y purinoceptor 2 | EC50 | = | 91.0 | nM | 7.04 | Measure of Agonist Potency at human P2Y purinoceptor 2 (hP2Y2) stably expressed ... | 11754592 |
| P2Y purinoceptor 1 | EC50 | = | 1500.0 | nM | 5.82 | Measure of Agonist Potency at human P2Y purinoceptor 1 (hP2Y1) stably expressed ... | 11754592 |
| P2Y purinoceptor 1 | EC50 | = | 2800.0 | nM | 5.55 | Measure of Agonist Potency at turkey Purinoceptor P2Y1 stably expressed in 131N1... | 11754592 |
| P2Y purinoceptor 11 | EC50 | = | 17250.0 | nM | 4.76 | Measure of Agonist Potency at human P2Y purinoceptor 11 (hP2Y11) stably expresse... | 11754592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754592 | 10.1021/jm010369e | P2Y purinoceptor 1 | 4 |
| 11754592 | 10.1021/jm010369e | P2Y purinoceptor 2 | 2 |
| 11754592 | 10.1021/jm010369e | P2Y purinoceptor 4 | 2 |
| 11754592 | 10.1021/jm010369e | P2Y purinoceptor 11 | 2 |
Data from ChEMBL 36 via Core Engine