Compound Detail
CHEMBL1672106
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(O)nc(O)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1672106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJMBLLXANUDGDH-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1741086 |
| Active Moiety | CHEMBL1741086 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
2.37
ALogP
12
HBA
6
HBD
217.7
PSA (Ų)
0.14
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 197.0 | nM | 6.71 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2Y purinoceptor 4 | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity against human P2Y4 receptor expressed in 1321N1 astrocytoma ... | 21207957 |
| P2Y purinoceptor 2 | IC50 | = | 30000.0 | nM | 4.52 | Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma ... | 21207957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21207957 | 10.1021/jm1012193 | Unchecked | 4 |
| 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