Compound Detail
CHEMBL596982
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CCOP(=O)(Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1)OCC.[Na+]
Basic Information
| ChEMBL ID | CHEMBL596982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTAGXPXTWKILAW-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208431 |
| Active Moiety | CHEMBL1208431 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
4.80
ALogP
9
HBA
3
HBD
162.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|---|---|---|
| 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 |
|---|---|---|---|
| 20146483 | 10.1021/jm901851t | 5'-nucleotidase | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 27522579 | 10.1016/j.bmc.2016.07.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine