Compound Detail
CHEMBL499428
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ncccn3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL499428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLERDZFFAHHXOS-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1208129 |
| Active Moiety | CHEMBL1208129 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
2.81
ALogP
11
HBA
5
HBD
218.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Ki 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 7.29 | 7.29 | 50.7 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 50.7 | nM | 7.29 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 19463000 |
| Adenosine receptor A1 | IC50 | = | 760.0 | nM | 6.12 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 19463000 |
| P2X purinoceptor 2 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19463000 | 10.1021/jm9003297 | Unchecked | 5 |
| 19463000 | 10.1021/jm9003297 | Adenosine receptor A1 | 1 |
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine