Compound Detail
CHEMBL4566163
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C[C@@H]1NC(=O)[C@H](CN)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 | CHEMBL4566163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IABIXDUXGHDRKJ-MZPDUBGKSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
965.1
MW (Da)
-1.43
ALogP
11
HBA
11
HBD
323.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.87
Kd 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Kd | 7.5 | 7.5 | 31.6 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Kd | 7.3 | 7.3 | 50.1 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | Kd | 6.5 | 6.5 | 316.2 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 6.5 | 6.5 | 316.2 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 5.99 | 5.99 | 1016.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
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 | Melanocortin receptor 5 | 4 |
| 31845801 | 10.1021/acs.jmedchem.9b00860 | Melanocyte-stimulating hormone receptor | 3 |
Data from ChEMBL 36 via Core Engine