Compound Detail
CHEMBL131271
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
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL131271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBDJUADDYHDIFK-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1205665 |
| Active Moiety | CHEMBL1205665 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
637.4
MW (Da)
3.52
ALogP
12
HBA
5
HBD
231.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.94
Ki 1 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 5.94 | 5.94 | 1160.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 5.61 | 5.61 | 2450.0 | 1 |
| P2X purinoceptor 1 CHEMBL2530 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 1160.0 | nM | 5.94 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2Y purinoceptor 12 | Ki | = | 2450.0 | nM | 5.61 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 19463000 |
| P2X purinoceptor 1 | IC50 | = | 8800.0 | nM | 5.06 | The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P... | 12213051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 1 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 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