Compound Detail
CHEMBL468252
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CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCN(C)C)C1=O
Basic Information
| ChEMBL ID | CHEMBL468252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHTANTIBUJVBIZ-PKTNWEFCSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
2.20
ALogP
5
HBA
2
HBD
99.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.21
EC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 6.41 | 6.41 | 391.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.21 | 6.21 | 624.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 4.77 | 4.77 | 16832.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 4.58 | 4.58 | 26323.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 391.0 | nM | 6.41 | Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on C... | 18771254 |
| Melanocortin receptor 4 | Ki | = | 624.0 | nM | 6.21 | Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK2... | 18771254 |
| Melanocyte-stimulating hormone receptor | Ki | = | 16832.0 | nM | 4.77 | Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK2... | 18771254 |
| Melanocortin receptor 3 | Ki | = | 26323.0 | nM | 4.58 | Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK2... | 18771254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18771254 | 10.1021/jm800525p | Melanocortin receptor 4 | 3 |
| 18771254 | 10.1021/jm800525p | Melanocyte-stimulating hormone receptor | 1 |
| 18771254 | 10.1021/jm800525p | Melanocortin receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine