Compound Detail
CHEMBL271688
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CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL271688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTOOJLUHUFUGQI-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1206417 |
| Active Moiety | CHEMBL1206417 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
2.99
ALogP
7
HBA
4
HBD
155.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.24 | 5.24 | 5810.0 | 1 |
| P2Y purinoceptor 2 CHEMBL1075298 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 690.0 | nM | 6.16 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2Y purinoceptor 2 | IC50 | = | 5810.0 | nM | 5.24 | Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed ... | 18006312 |
| P2Y purinoceptor 2 | IC50 | = | 12000.0 | nM | 4.92 | 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 |
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 2 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine