Compound Detail
CHEMBL164857
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Cc1nccn1Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
Basic Information
| ChEMBL ID | CHEMBL164857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLQVBCBFSNNDIK-FIRIVFDPSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
597.2
MW (Da)
3.98
ALogP
6
HBA
2
HBD
82.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.68
Ki 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 21.0 | nM | 7.68 | Agonistic potency towards human melanocortin 4 receptor, determined by 50% maxim... | 14736255 |
| Melanocortin receptor 4 | Ki | = | 140.0 | nM | 6.85 | Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH... | 14736255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736255 | 10.1021/jm0304109 | Melanocortin receptor 4 | 2 |
Data from ChEMBL 36 via Core Engine