Compound Detail
CHEMBL349850
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CN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
Basic Information
| ChEMBL ID | CHEMBL349850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJWZUOKQCXSJRH-FQLXRVMXSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
560.1
MW (Da)
3.49
ALogP
5
HBA
2
HBD
67.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.15
Ki 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 8.15 | 8.15 | 7.0 | 2 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 7.0 | nM | 8.15 | Agonistic potency towards human melanocortin 4 receptor, determined by 50% maxim... | 14736255 |
| Melanocortin receptor 4 | EC50 | = | 7.0 | nM | 8.15 | Effective concentration against cAMP release in CHO cells expressing human melan... | 15357964 |
| Melanocortin receptor 4 | Ki | = | 60.0 | nM | 7.22 | Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH... | 14736255 |
| Melanocortin receptor 5 | Ki | = | 1400.0 | nM | 5.85 | Binding affinity towards human Melanocortin 5 receptor (MC5R) using [125I]NDP-al... | 14736255 |
| Melanocortin receptor 3 | EC50 | = | 1800.0 | nM | 5.75 | Agonistic potency towards human Melanocortin 3 receptor (MC3R) was determined by... | 14736255 |
| Melanocortin receptor 3 | Ki | = | 7000.0 | nM | 5.16 | Binding affinity towards human Melanocortin 3 receptor (MC3R) using [125I]NDP-al... | 14736255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736255 | 10.1021/jm0304109 | Melanocortin receptor 3 | 2 |
| 14736255 | 10.1021/jm0304109 | Melanocortin receptor 4 | 2 |
| 15357964 | 10.1016/j.bmcl.2004.06.059 | Melanocortin receptor 4 | 2 |
| 14736255 | 10.1021/jm0304109 | Melanocyte-stimulating hormone receptor | 1 |
| 14736255 | 10.1021/jm0304109 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine