Compound Detail
CHEMBL3739647
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CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC4CCOCC4)C[C@@H]23)c2ccccn12
Basic Information
| ChEMBL ID | CHEMBL3739647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTPYWLNGWXJQDI-LDLYASANSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
2.79
ALogP
5
HBA
1
HBD
58.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.38
EC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.38 | 4.38 | 41400.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.04 | 4.04 | 90200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 90.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 41.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 60.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 302.62 | nM | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | EC50 | = | 31.0 | nM | 7.51 | Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP... | 26363507 |
| Cytochrome P450 3A4 | IC50 | = | 41400.0 | nM | 4.38 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate afte... | 26363507 |
| Cytochrome P450 2D6 | IC50 | = | 90200.0 | nM | 4.04 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 26363507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26363507 | 10.1016/j.ejmech.2015.08.051 | Rattus norvegicus | 6 |
| 26363507 | 10.1016/j.ejmech.2015.08.051 | 5-hydroxytryptamine receptor 4 | 2 |
| 26363507 | 10.1016/j.ejmech.2015.08.051 | Liver microsome | 2 |
| 26363507 | 10.1016/j.ejmech.2015.08.051 | Cytochrome P450 2D6 | 1 |
| 26363507 | 10.1016/j.ejmech.2015.08.051 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine