Compound Detail
CHEMBL4063008
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COc1ccc(C(c2ccc(OC)cc2)c2cn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c(=O)[nH]c2=S)cc1.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4063008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGRNKBHESITQLM-YVSJQLSUSA-J |
| Parent Compound | CHEMBL4116515 |
| Active Moiety | CHEMBL4116515 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
793.4
MW (Da)
3.31
ALogP
13
HBA
7
HBD
256.5
PSA (Ų)
0.07
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | Kd | 7.1 | 7.1 | 79.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | Kd | = | 79.43 | nM | 7.1 | Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as i... | 28958619 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28958619 | 10.1016/j.bmcl.2017.09.043 | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine