Compound Detail
CHEMBL4531291
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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](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4531291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIDWPEYKZWKFNR-HPMMOBRVSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
930.1
MW (Da)
-0.44
ALogP
10
HBA
8
HBD
269.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.0
Kd 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Kd | 6.4 | 6.4 | 398.1 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 5.4 | 5.4 | 3981.1 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | IC50 | 4.6 | 4.6 | 25000.0 | 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