Compound Detail
CHEMBL2011112
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CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
Basic Information
| ChEMBL ID | CHEMBL2011112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPDPLVXCWWSXFN-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
8
PK Parameters
14
Publications
0
Known Names
Molecular Properties
485.0
MW (Da)
3.60
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 3 CHEMBL2998 | IC50 | 7.7 | 7.5033 | 20.0 | 3 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.7 | 6.7 | 199.0 | 1 |
| P2X purinoceptor 3 CHEMBL4824 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 339.52 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1358.08 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 83.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 54.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 1000.0 | nM | Rattus norvegicus |
| Fu | 0.03 | - | Rattus norvegicus |
| T1/2 | 0.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 3 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity at human P2X3 receptor expressed in HEK293 Flp-in cells asse... | 27426300 |
| P2X purinoceptor 3 | IC50 | = | 25.0 | nM | 7.6 | Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-o... | 27423478 |
| P2X purinoceptor 3 | IC50 | = | 61.0 | nM | 7.21 | Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as in... | 22370269 |
| Rattus norvegicus | EC50 | = | 199.0 | nM | 6.7 | Antinociceptive activity in sc dosed Sprague-Dawley rat Freund's complete adjuva... | 22370269 |
| P2X purinoceptor 3 | IC50 | = | 280.0 | nM | 6.55 | Antagonist activity at rat P2X3 receptor | 22370269 |
| Cytochrome P450 2C9 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of recombinant CYP2C9 | 22370269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Rattus norvegicus | 10 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | P2X purinoceptor 3 | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | No relevant target | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | P2X2/P2X3 receptor | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Liver microsomes | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Unchecked | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Nucleic Acid | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Brain | 1 |
| 22370269 | 10.1016/j.bmcl.2012.01.124 | Cytochrome P450 2C9 | 1 |
| 27423478 | 10.1016/j.bmcl.2016.07.009 | P2X purinoceptor 3 | 1 |
| 27423478 | 10.1016/j.bmcl.2016.07.009 | No relevant target | 1 |
| 27423478 | 10.1016/j.bmcl.2016.07.009 | ADMET | 1 |
| 27426300 | 10.1016/j.bmcl.2016.07.013 | P2X purinoceptor 3 | 1 |
Data from ChEMBL 36 via Core Engine