Compound Detail
CHEMBL590527
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CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL590527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSYSALVZZZNDFY-IOSLPCCCSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
551.3
MW (Da)
-0.80
ALogP
14
HBA
7
HBD
269.9
PSA (Ų)
0.11
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| P2Y purinoceptor 1 CHEMBL5720 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 65.0 | hr | - |
| T1/2 | 12.7 | hr | Homo sapiens |
| T1/2 | 65.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | EC50 | = | 80.0 | nM | 7.1 | Agonist activity at turkey P2Y1 receptor expressed in human 1321N1 cells assesse... | 18760862 |
| P2Y purinoceptor 1 | EC50 | = | 80.0 | nM | 7.1 | Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 ce... | 20175517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18760862 | 10.1016/j.ejmech.2008.07.015 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 2 |
| 20337495 | 10.1021/jm100030u | Oryctolagus cuniculus | 2 |
| 20337495 | 10.1021/jm100030u | No relevant target | 2 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | P2Y purinoceptor 4 | 2 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | P2Y purinoceptor 2 | 2 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | P2Y purinoceptor 6 | 2 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | P2Y purinoceptor 1 | 2 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 2 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | Ectonucleoside triphosphate diphosphohydrolase 8 | 2 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | Ectonucleoside triphosphate diphosphohydrolase 3 | 2 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | Ectonucleoside triphosphate diphosphohydrolase 2 | 2 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | Ectonucleoside triphosphate diphosphohydrolase 1 | 2 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | No relevant target | 2 |
| 24083941 | 10.1021/jm400918s | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 24083941 | 10.1021/jm400918s | Ectonucleoside triphosphate diphosphohydrolase 3 | 1 |
| 24083941 | 10.1021/jm400918s | Ectonucleoside triphosphate diphosphohydrolase 8 | 1 |
| 24083941 | 10.1021/jm400918s | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 20175517 | 10.1021/jm901621h | Rattus norvegicus | 1 |
| 20175517 | 10.1021/jm901621h | P2Y purinoceptor 1 | 1 |
| 18760862 | 10.1016/j.ejmech.2008.07.015 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine