Compound Detail
CHEMBL396431
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CC(C)C[C@H](NCCN(C)C)c1cc(F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL396431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URXRYNAIWUJHTJ-MFMCTBQISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
620.6
MW (Da)
5.25
ALogP
5
HBA
1
HBD
59.1
PSA (Ų)
0.35
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.5
Ki 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 120.0 | nM | 6.92 | Binding affinity at human MC4R | 17822895 |
| Cytochrome P450 3A4 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of microsomal CYP3A4 | 17822895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Melanocortin receptor 4 | 1 |
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine