Compound Detail
CHEMBL455536
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
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL455536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBLLYXXXOJUNCV-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1207916 |
| Active Moiety | CHEMBL1207916 |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
4.02
ALogP
9
HBA
5
HBD
193.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.6
Kd 1 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Kd | 9.8 | 9.8 | 0.2 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 7.6 | 7.6 | 24.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Kd | = | 0.1585 | nM | 9.8 | Competitive antagonist activity at human P2Y12 receptor expressed in CHO cells a... | 28306255 |
| P2Y purinoceptor 12 | Ki | = | 24.9 | nM | 7.6 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 19463000 |
| P2Y purinoceptor 12 | Ki | = | 25.0 | nM | 7.6 | Binding affinity to P2Y12 (unknown origin) assessed as inhibition constant | 35640763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 3 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 12 | 1 |
| 35640763 | 10.1016/j.bmcl.2022.128837 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine