Compound Detail
CHEMBL517108
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CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C)C1=O
Basic Information
| ChEMBL ID | CHEMBL517108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQPNXZXCXCXNAT-MUEKUWCCSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
2.27
ALogP
4
HBA
2
HBD
95.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.43
Ki 3 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.01 | 7.01 | 98.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.55 | 5.55 | 2832.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 4.63 | 4.63 | 23400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 37.0 | nM | 7.43 | Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on C... | 18771254 |
| Melanocortin receptor 4 | Ki | = | 98.0 | nM | 7.01 | Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK2... | 18771254 |
| Melanocortin receptor 3 | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on C... | 18771254 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 2300.0 | nM | 5.64 | Agonist activity at human MC1R expressed in HEK293 cells assessed as effect on C... | 18771254 |
| Melanocortin receptor 3 | Ki | = | 2832.0 | nM | 5.55 | Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK2... | 18771254 |
| Melanocyte-stimulating hormone receptor | Ki | = | 23400.0 | nM | 4.63 | Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK2... | 18771254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18771254 | 10.1021/jm800525p | Melanocyte-stimulating hormone receptor | 3 |
| 18771254 | 10.1021/jm800525p | Melanocortin receptor 3 | 3 |
| 18771254 | 10.1021/jm800525p | Melanocortin receptor 4 | 3 |
Data from ChEMBL 36 via Core Engine