Compound Detail
CHEMBL4466724
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C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4466724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQAIHAMKDFPWFW-MZPDUBGKSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
993.1
MW (Da)
-1.52
ALogP
11
HBA
11
HBD
340.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.5
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Kd | 6.5 | 6.5 | 316.2 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Kd | 6.1 | 6.1 | 794.3 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 5.8 | 5.8 | 1584.9 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 316.23 | nM | 6.5 | Antagonist activity at human melanocortin receptor 4 expressed in HEK293 cells a... | 31845801 |
| Melanocortin receptor 4 | Kd | = | 794.33 | nM | 6.1 | Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells a... | 31845801 |
| Melanocortin receptor 3 | Kd | = | 1584.89 | nM | 5.8 | Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells a... | 31845801 |
| Melanocortin receptor 4 | IC50 | = | 2000.0 | nM | 5.7 | Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 4 expressed in H... | 31845801 |
| Melanocortin receptor 4 | IC50 | = | 14300.0 | nM | 4.84 | 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