Compound Detail
CHEMBL401735
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COc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL401735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKZVMBMYDRZSBX-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207381 |
| Active Moiety | CHEMBL1207381 |
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
3.04
ALogP
7
HBA
3
HBD
135.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 5.76
EC50 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 7.09 | 7.09 | 80.4 | 1 |
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 5.76 | 5.76 | 1730.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.59 | 5.59 | 2590.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.46 | 4.7767 | 3440.0 | 9 |
| P2Y purinoceptor 2 CHEMBL1075298 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19419204 | 10.1021/jm801442p | P2Y purinoceptor 2 | 14 |
| 18006312 | 10.1016/j.bmcl.2007.10.082 | P2Y purinoceptor 2 | 2 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine