Compound Detail
CHEMBL133572
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL133572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBOSUCSWTKOBGG-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1205686 |
| Active Moiety | CHEMBL1205686 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
637.4
MW (Da)
3.52
ALogP
12
HBA
5
HBD
231.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2530 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | IC50 | = | 1600.0 | nM | 5.8 | The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P... | 12213051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine