Compound Detail
CHEMBL4081384
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cs3)o2)c(=O)[nH]c1=S
Basic Information
| ChEMBL ID | CHEMBL4081384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMLJUNSCEWPOJD-MHZLTWQESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
725.8
MW (Da)
5.12
ALogP
10
HBA
5
HBD
196.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | Kd | 7.2 | 7.2 | 63.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | Kd | = | 63.1 | nM | 7.2 | 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