Compound Detail
CHEMBL507060
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL507060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDEGDTTUBZXACY-ZOQUXTDFSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
402.2
MW (Da)
-2.51
ALogP
9
HBA
6
HBD
208.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.96
Ki 1 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 14 CHEMBL4518 | EC50 | 7.96 | 7.96 | 11.0 | 2 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 6.47 | 6.27 | 339.0 | 3 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 5.74 | 5.74 | 1830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 14 | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing ... | 19902968 |
| P2Y purinoceptor 14 | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at human recombinant P2Y14 receptor expressed in HEK293 cells a... | 20446735 |
| P2Y purinoceptor 6 | EC50 | = | 339.0 | nM | 6.47 | Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpres... | 19902968 |
| P2Y purinoceptor 6 | EC50 | = | 660.0 | nM | 6.18 | Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed... | 18514530 |
| P2Y purinoceptor 6 | EC50 | = | 700.0 | nM | 6.16 | Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 ce... | 20446735 |
| 5'-nucleotidase | Ki | = | 1830.0 | nM | 5.74 | Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 express... | 30895781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30895781 | 10.1021/acs.jmedchem.9b00164 | 5'-nucleotidase | 2 |
| 18514530 | 10.1016/j.bmc.2008.05.013 | P2Y purinoceptor 6 | 1 |
| 19902968 | 10.1021/jm901432g | P2Y purinoceptor 6 | 1 |
| 19902968 | 10.1021/jm901432g | P2Y purinoceptor 14 | 1 |
| 19902968 | 10.1021/jm901432g | Unchecked | 1 |
| 20446735 | 10.1021/jm100287t | P2Y purinoceptor 6 | 1 |
| 20446735 | 10.1021/jm100287t | P2Y purinoceptor 14 | 1 |
Data from ChEMBL 36 via Core Engine