Compound Detail
CHEMBL552520
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N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL552520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGLRKMGBEOEUSM-WUXKFAKNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
854.0
MW (Da)
0.96
ALogP
10
HBA
9
HBD
300.6
PSA (Ų)
0.04
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 5 | IC50 | = | 58.0 | nM | 7.24 | Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 5 recepto... | 18412316 |
| Melanocortin receptor 3 | IC50 | = | 380.0 | nM | 6.42 | Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 3 recepto... | 18412316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18412316 | 10.1021/jm701181n | Melanocortin receptor 3 | 3 |
| 18412316 | 10.1021/jm701181n | Melanocortin receptor 4 | 3 |
| 18412316 | 10.1021/jm701181n | Melanocortin receptor 5 | 3 |
| 18412316 | 10.1021/jm701181n | Melanocyte-stimulating hormone receptor | 3 |
Data from ChEMBL 36 via Core Engine