Compound Detail
CHEMBL4587214
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4587214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMCVFRQQOHKQTK-HPMMOBRVSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
958.1
MW (Da)
-0.52
ALogP
10
HBA
8
HBD
287.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.17
Kd 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Kd | 5.8 | 5.8 | 1584.9 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Kd | 5.3 | 5.3 | 5011.9 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 1584.89 | nM | 5.8 | Antagonist activity at human melanocortin receptor 4 expressed in HEK293 cells a... | 31845801 |
| Melanocortin receptor 4 | Kd | = | 5011.87 | nM | 5.3 | Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells a... | 31845801 |
| Melanocortin receptor 4 | IC50 | = | 6700.0 | nM | 5.17 | Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 4 expressed in H... | 31845801 |
| Melanocortin receptor 4 | IC50 | = | 22000.0 | nM | 4.66 | Displacement of [125I]-NDP-MSH from human melanocortin receptor 4 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 | 3 |
| 31845801 | 10.1021/acs.jmedchem.9b00860 | Melanocortin receptor 5 | 3 |
| 31845801 | 10.1021/acs.jmedchem.9b00860 | Melanocyte-stimulating hormone receptor | 2 |
Data from ChEMBL 36 via Core Engine