Compound Detail
CHEMBL2011125
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Basic Information
| ChEMBL ID | CHEMBL2011125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTNRCYKVGGRNOG-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
2.67
ALogP
7
HBA
1
HBD
94.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.62 | 7.62 | 24.0 | 2 |
| P2X2/P2X3 receptor CHEMBL3137277 | IC50 | 5.07 | 5.07 | 8580.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as in... | 22370269 |
| P2X purinoceptor 3 | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity at human P2X3 expressed in rat liver endothelium cells asses... | 23121096 |
| P2X2/P2X3 receptor | IC50 | = | 8580.0 | nM | 5.07 | Antagonist activity at rat P2X2/3 expressed in HEK-293 cells assessed as inhibit... | 23121096 |
| Cytochrome P450 2C9 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of recombinant CYP2C9 | 22370269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22370269 | 10.1016/j.bmcl.2012.01.124 | P2X purinoceptor 3 | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | No relevant target | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Cytochrome P450 2C9 | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Liver microsomes | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Caco-2 | 1 |
| 23121096 | 10.1021/jm3011433 | P2X2/P2X3 receptor | 1 |
| 23121096 | 10.1021/jm3011433 | P2X purinoceptor 3 | 1 |
Data from ChEMBL 36 via Core Engine