Compound Detail
CHEMBL397582
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CNCCC(=O)N[C@@H](CC(C)C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL397582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVNQYSVVZUWFTA-LMSSTIIKSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
616.6
MW (Da)
4.69
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Ki 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 2.6 | nM | 8.59 | Binding affinity at human MC4R | 17822895 |
| Melanocortin receptor 4 | IC50 | = | 35.0 | nM | 7.46 | Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation... | 17822895 |
| Cytochrome P450 3A4 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of microsomal CYP3A4 | 17822895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Melanocortin receptor 4 | 2 |
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine