Compound Detail
CHEMBL489479
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C[C@@H]1CN(Cc2ccc(C(C)(C)C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
Basic Information
| ChEMBL ID | CHEMBL489479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUZVCBYMIXTYBP-OYRHEFFESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
4.39
ALogP
4
HBA
2
HBD
47.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.5
IC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Motilin receptor CHEMBL2203 | EC50 | 7.5 | 7.5 | 31.6 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Motilin receptor | EC50 | = | 31.62 | nM | 7.5 | Agonist activity at human recombinant motilin receptor expressed in CHO cells as... | 19191554 |
| Cytochrome P450 3A4 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluoresce... | 19191554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19191554 | 10.1021/jm801332q | Cytochrome P450 3A4 | 3 |
| 19191554 | 10.1021/jm801332q | Motilin receptor | 2 |
Data from ChEMBL 36 via Core Engine