Compound Detail
CHEMBL4541505
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C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4541505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKTHXDHZNKFNNS-PLUWKHBFSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
896.1
MW (Da)
-0.47
ALogP
10
HBA
8
HBD
241.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.0
EC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 4.8 | 4.8 | 15700.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 4000.0 | nM | 5.4 | Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells asse... | 31845801 |
| Melanocortin receptor 4 | IC50 | = | 10000.0 | nM | 5.0 | Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 4 expressed in H... | 31845801 |
| Melanocortin receptor 4 | IC50 | = | 15700.0 | nM | 4.8 | Displacement of [125I]-NDP-MSH from human melanocortin receptor 4 expressed in H... | 31845801 |
| Melanocyte-stimulating hormone receptor | IC50 | = | 33000.0 | nM | 4.48 | Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 1 expressed in H... | 31845801 |
| Melanocortin receptor 3 | IC50 | = | 49000.0 | nM | 4.31 | Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 3 expressed in H... | 31845801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31845801 | 10.1021/acs.jmedchem.9b00860 | Melanocortin receptor 4 | 8 |
| 31845801 | 10.1021/acs.jmedchem.9b00860 | Melanocortin receptor 3 | 4 |
| 31845801 | 10.1021/acs.jmedchem.9b00860 | Melanocyte-stimulating hormone receptor | 3 |
| 31845801 | 10.1021/acs.jmedchem.9b00860 | Melanocortin receptor 5 | 3 |
Data from ChEMBL 36 via Core Engine