Compound Detail
CHEMBL1672101
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Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(Oc3ccccc3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1672101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVOATEIGKYHDTK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1741104 |
| Active Moiety | CHEMBL1741104 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
4.83
ALogP
7
HBA
3
HBD
135.8
PSA (Ų)
0.24
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.34
EC50 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | EC50 | 6.31 | 6.31 | 489.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.34 | 5.34 | 4560.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | EC50 | = | 489.0 | nM | 6.31 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2Y purinoceptor 6 | IC50 | = | 4560.0 | nM | 5.34 | Antagonist activity against human P2Y6 receptor expressed in 1321N1 astrocytoma ... | 21207957 |
| P2Y purinoceptor 2 | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity against human P2Y2 receptor expressed in 1321N1 astrocytoma ... | 21207957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 3 |
| 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