Compound Detail
CHEMBL474934
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C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
Basic Information
| ChEMBL ID | CHEMBL474934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXXABQAEGBRHAX-BGYRXZFFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
3.65
ALogP
4
HBA
2
HBD
47.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.39
EC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Motilin receptor CHEMBL2203 | EC50 | 7.4 | 7.4 | 39.8 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.39 | 4.31 | 41000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Motilin receptor | EC50 | = | 39.81 | nM | 7.4 | Agonist activity at human recombinant motilin receptor expressed in CHO cells as... | 19191554 |
| Cytochrome P450 3A4 | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of human CYP3A4 expressed in Escherichia coli using diethoxyfluoresce... | 19191554 |
| Cytochrome P450 3A4 | IC50 | = | 59000.0 | nM | 4.23 | Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by ... | 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