Compound Detail
CHEMBL1671994
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Cc1cc(C)cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1671994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWNCUXDSJPRQNU-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1741096 |
| Active Moiety | CHEMBL1741096 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.65
ALogP
6
HBA
3
HBD
126.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.19
Ki 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.19 | 5.19 | 6450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 63.0 | nM | 7.2 | Binding affinity to human P2Y12 expressed in astrocytoma cells | 34731765 |
| P2Y purinoceptor 4 | IC50 | = | 6450.0 | nM | 5.19 | Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells ass... | 28306255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
| 34731765 | 10.1016/j.ejmech.2021.113924 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine