Compound Detail
CHEMBL4081274
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Cc1ccc(C)c(Sc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4081274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVWYPEOOCAMIHO-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4116838 |
| Active Moiety | CHEMBL4116838 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
5.80
ALogP
7
HBA
3
HBD
126.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 6.4 | 6.4 | 395.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 5.57 | 5.57 | 2720.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.57 | 5.57 | 2670.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 5.53 | 5.53 | 2960.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.19 | 5.19 | 6520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | IC50 | = | 395.0 | nM | 6.4 | Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells ass... | 28306255 |
| P2Y purinoceptor 1 | IC50 | = | 2720.0 | nM | 5.57 | Antagonist activity at human P2Y1 receptor transfected in human 1321N1 cells ass... | 28306255 |
| P2Y purinoceptor 6 | IC50 | = | 2670.0 | nM | 5.57 | Antagonist activity at human P2Y6 receptor transfected in human 1321N1 cells ass... | 28306255 |
| P2Y purinoceptor 12 | IC50 | = | 2960.0 | nM | 5.53 | Antagonist activity at human P2Y12 receptor expressed in CHO cells assessed as i... | 28306255 |
| P2Y purinoceptor 2 | IC50 | = | 6520.0 | nM | 5.19 | Antagonist activity at human P2Y2 receptor transfected in human 1321N1 cells ass... | 28306255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 1 | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 2 | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 6 | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine