Compound Detail
CHEMBL454916
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CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
Basic Information
| ChEMBL ID | CHEMBL454916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADIWESTUTGHTPP-RMVMEJTISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.5
MW (Da)
4.01
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.02
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.27 | 6.27 | 540.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 9.6 | nM | 8.02 | Binding affinity to human MC4 receptor | 18682322 |
| Melanocortin receptor 4 | IC50 | = | 250.0 | nM | 6.6 | Antagonist activity at human MC4 receptor expressed in cells assessed as inhibit... | 18682322 |
| Melanocortin receptor 5 | Ki | = | 540.0 | nM | 6.27 | Binding affinity to MC5 receptor | 18682322 |
| Melanocortin receptor 3 | Ki | = | 3100.0 | nM | 5.51 | Binding affinity to MC3 receptor | 18682322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 4 | 3 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 3 | 1 |
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine