Compound Detail
CHEMBL373780
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N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=S
Basic Information
| ChEMBL ID | CHEMBL373780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWTUUIWWVPWHAA-XVFCMESISA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
499.2
MW (Da)
-1.17
ALogP
12
HBA
7
HBD
253.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 8.1 | 8.1 | 8.0 | 4 |
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 5.62 | 5.62 | 2400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | EC50 | = | 8.0 | nM | 8.1 | Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells as... | 17302398 |
| P2Y purinoceptor 2 | EC50 | = | 8.0 | nM | 8.1 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... | 18514530 |
| P2Y purinoceptor 2 | EC50 | = | 8.0 | nM | 8.1 | Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... | 20095577 |
| P2Y purinoceptor 2 | EC50 | = | 8.0 | nM | 8.1 | Agonist activity at human P2Y2 | 21528910 |
| P2Y purinoceptor 4 | EC50 | = | 2400.0 | nM | 5.62 | Agonist activity at human recombinant P2Y4 receptor expressed in 1321N1 cells as... | 17302398 |
| P2Y purinoceptor 4 | EC50 | = | 2400.0 | nM | 5.62 | Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed... | 18514530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17302398 | 10.1021/jm060903o | P2Y purinoceptor 2 | 1 |
| 17302398 | 10.1021/jm060903o | P2Y purinoceptor 4 | 1 |
| 17302398 | 10.1021/jm060903o | P2Y purinoceptor 6 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 2 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 4 | 1 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 6 | 1 |
| 20095577 | 10.1021/jm901450d | P2Y purinoceptor 2 | 1 |
| 21528910 | 10.1021/jm101591j | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine