Compound Detail
CHEMBL217467
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O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
Basic Information
| ChEMBL ID | CHEMBL217467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMOKHPPESJJVPB-UAKXSSHOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
630.0
MW (Da)
-0.50
ALogP
11
HBA
7
HBD
255.1
PSA (Ų)
0.14
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 6.45 | 6.45 | 354.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 5.4 | 5.4 | 3990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | EC50 | = | 120.0 | nM | 6.92 | Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP... | 17125260 |
| P2Y purinoceptor 2 | EC50 | = | 354.0 | nM | 6.45 | Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP... | 17125260 |
| P2Y purinoceptor 4 | EC50 | = | 3990.0 | nM | 5.4 | Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP... | 17125260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 2 | 1 |
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 4 | 1 |
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine