Compound Detail
CHEMBL397580
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CC(C)C[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL397580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVPONLNZIPJOOI-RRPNLBNLSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
620.6
MW (Da)
4.57
ALogP
5
HBA
2
HBD
99.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.72
IC50 2 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 1.9 | nM | 8.72 | Binding affinity at human MC4R | 17822895 |
| Melanocortin receptor 4 | IC50 | = | 480.0 | nM | 6.32 | Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation... | 17822895 |
| Melanocortin receptor 3 | Ki | = | 1100.0 | nM | 5.96 | Binding affinity at human MC3R | 17822895 |
| Melanocortin receptor 5 | Ki | = | 1300.0 | nM | 5.89 | Binding affinity at human MC5R | 17822895 |
| Cytochrome P450 3A4 | IC50 | = | 6700.0 | nM | 5.17 | 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 |
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Melanocyte-stimulating hormone receptor | 1 |
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Melanocortin receptor 3 | 1 |
| 17822895 | 10.1016/j.bmcl.2007.07.097 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine