Compound Detail
CHEMBL404450
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL404450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHIIBCBXFYNAOU-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207421 |
| Active Moiety | CHEMBL1207421 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
3.34
ALogP
6
HBA
3
HBD
126.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.55 | 5.55 | 2820.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 4.6 | 4.6 | 24900.0 | 1 |
| P2Y purinoceptor 2 CHEMBL1075298 | IC50 | 4.57 | 4.57 | 27000.0 | 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 |
| P2Y purinoceptor 4 | IC50 | = | 2820.0 | nM | 5.55 | Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells ass... | 28306255 |
| P2Y purinoceptor 2 | IC50 | = | 24900.0 | nM | 4.6 | Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed ... | 18006312 |
| P2Y purinoceptor 2 | IC50 | = | 27000.0 | nM | 4.57 | Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as i... | 18006312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18006312 | 10.1016/j.bmcl.2007.10.082 | P2Y purinoceptor 2 | 2 |
| 20146483 | 10.1021/jm901851t | 5'-nucleotidase | 1 |
| 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