Compound Detail
CHEMBL2011120
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CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL2011120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIPPQTHWLREBCT-QGZVFWFLSA-N |
1
Targets
1
Activities
1
Assay Types
17
PK Parameters
10
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
3.08
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 186.64 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3756.05 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 186.64 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 839.86 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2239.63 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 88.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 22.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 17.0 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 100.0 | nM | Rattus norvegicus |
| Cmax | 6900.0 | nM | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
| F | 62.0 | % | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 14.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 69.0 | nM | 7.16 | Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as in... | 22370269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Rattus norvegicus | 12 |
| - | 10.6019/CHEMBL3301361 | ADMET | 4 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Canis familiaris | 3 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | ADMET | 3 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | No relevant target | 2 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Liver microsomes | 2 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | P2X purinoceptor 3 | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Cytochrome P450 2C9 | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Caco-2 | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine