Compound Detail
CHEMBL1368696
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Nc1nc(Cl)nc2c1ncn2[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 | CHEMBL1368696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNGCVFCOKZEZFL-UUOKFMHZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
-0.98
ALogP
14
HBA
7
HBD
279.1
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 6.14 | 6.14 | 720.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 6.11 | 6.11 | 770.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 720.0 | nM | 6.14 | Activation of Purinoceptor P2Y1-mediated phospholipase C in turkey erythrocyte m... | 11985476 |
| P2Y purinoceptor 1 | EC50 | = | 770.0 | nM | 6.11 | Accumulation of inositol phosphate in 1321N1 astrocytoma cells expressing human ... | 11985476 |
| P2Y purinoceptor 2 | EC50 | = | 2300.0 | nM | 5.64 | Agonist activity by measuring inositol phosphate accumulation in 1321N1 human as... | 11985476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31715099 | 10.1021/acs.jmedchem.9b01062 | Cyclic GMP-AMP synthase | 4 |
| 8254622 | 10.1021/jm00076a023 | Cavia porcellus | 3 |
| 8254622 | 10.1021/jm00076a023 | Oryctolagus cuniculus | 3 |
| 11985476 | 10.1021/jm010538v | P2Y purinoceptor 1 | 2 |
| 31715099 | 10.1021/acs.jmedchem.9b01062 | Unchecked | 2 |
| 8254622 | 10.1021/jm00076a023 | Unchecked | 1 |
| 11985476 | 10.1021/jm010538v | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine