Compound Detail
CHEMBL479419
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
C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccccc4)CC3)cc2)C[C@H](C)N1
Basic Information
| ChEMBL ID | CHEMBL479419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQBXYQUUWVYTEK-PSWAGMNNSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
5.25
ALogP
4
HBA
2
HBD
47.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
EC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Motilin receptor CHEMBL2203 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.92 | 4.845 | 12000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 20.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Motilin receptor | EC50 | = | 5.012 | nM | 8.3 | Agonist activity at human recombinant motilin receptor expressed in HEK293 cells... | 19006669 |
| Cytochrome P450 3A4 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP3A4 using diethoxyfluorescein substrate | 19006669 |
| Cytochrome P450 3A4 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate | 19006669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19006669 | 10.1016/j.bmcl.2008.10.072 | Cytochrome P450 3A4 | 2 |
| 19006669 | 10.1016/j.bmcl.2008.10.072 | Liver microsomes | 2 |
| 19006669 | 10.1016/j.bmcl.2008.10.072 | Motilin receptor | 1 |
Data from ChEMBL 36 via Core Engine