Compound Detail
CHEMBL3261362
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O=c1[nH]/c(=N\OCCCc2cccc(F)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3261362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVCDMZNEXSTYPU-MWQQHZPXSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
635.3
MW (Da)
-0.26
ALogP
13
HBA
7
HBD
268.9
PSA (Ų)
0.08
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 6.72 | 6.72 | 190.0 | 2 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 6.27 | 6.27 | 539.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed... | 24712832 |
| P2Y purinoceptor 2 | EC50 | = | 190.0 | nM | 6.72 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... | 24712832 |
| P2Y purinoceptor 2 | EC50 | = | 190.0 | nM | 6.72 | Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3... | 29254895 |
| P2Y purinoceptor 6 | EC50 | = | 539.0 | nM | 6.27 | Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed... | 24712832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24712832 | 10.1021/jm500367e | P2Y purinoceptor 2 | 1 |
| 24712832 | 10.1021/jm500367e | P2Y purinoceptor 4 | 1 |
| 24712832 | 10.1021/jm500367e | P2Y purinoceptor 6 | 1 |
| 29254895 | 10.1016/j.bmc.2017.11.043 | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine