Compound Detail
CHEMBL4061969
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O=c1[nH]c(=S)c(C(c2ccccc2)c2ccccc2)cn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4061969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRZASVPLXQUQKW-WGLAORFKSA-J |
| Parent Compound | CHEMBL4115998 |
| Active Moiety | CHEMBL4115998 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
733.4
MW (Da)
3.29
ALogP
11
HBA
7
HBD
238.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | Kd | = | 1000.0 | nM | 6.0 | 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