Compound Detail
CHEMBL509572
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COc1nc(Cl)nc(Nc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2S(=O)(=O)[O-])n1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL509572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJQXWLUEUYITSH-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1208235 |
| Active Moiety | CHEMBL1208235 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
633.0
MW (Da)
2.87
ALogP
13
HBA
5
HBD
240.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Ki 2 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.24 | 6.24 | 582.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 6.18 | 6.18 | 660.0 | 2 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 4.62 | 4.62 | 24200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 582.0 | nM | 6.24 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2Y purinoceptor 12 | Ki | = | 660.0 | nM | 6.18 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 19463000 |
| P2Y purinoceptor 12 | Ki | = | 660.0 | nM | 6.18 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 21207957 |
| P2Y purinoceptor 2 | IC50 | = | 24200.0 | nM | 4.62 | Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma ... | 21207957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 4 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 6 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine