Compound Detail
CHEMBL4081909
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Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2nc(C(=O)O)cs2)c(=O)[nH]c1=S
Basic Information
| ChEMBL ID | CHEMBL4081909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPNLIXJVKIXRTN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
5.39
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | Kd | 6.6 | 6.6 | 251.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | Kd | = | 251.19 | nM | 6.6 | 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 |
| 29558126 | 10.1021/acs.jmedchem.8b00139 | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine