Compound Detail
CHEMBL140154
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Cn1nnnc1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
Basic Information
| ChEMBL ID | CHEMBL140154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJYUZXAPJHBRJR-FQLXRVMXSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
604.2
MW (Da)
4.04
ALogP
7
HBA
2
HBD
105.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.22
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | IC50 | 9.52 | 9.52 | 0.3 | 2 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 7.23 | 7.23 | 59.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | EC50 | 6.9 | 6.9 | 127.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 0.3 | nM | 9.52 | Evaluated for binding affinity against Melanocortin-4 receptor by displacing [12... | 12361385 |
| Melanocortin receptor 4 | IC50 | = | 0.3 | nM | 9.52 | Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells | 15615531 |
| Melanocortin receptor 4 | EC50 | = | 0.6 | nM | 9.22 | Evaluated for Functional Activity at Melanocortin-4 receptor as effective concen... | 12361385 |
| Melanocortin receptor 3 | EC50 | = | 59.0 | nM | 7.23 | Evaluated for Functional Activity at MC3R as effective concentration at 50% maxi... | 12361385 |
| Melanocortin receptor 5 | EC50 | = | 127.0 | nM | 6.9 | Evaluated for Functional Activity at MC5R as effective concentration at 50% maxi... | 12361385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12361385 | 10.1021/jm025539h | Melanocortin receptor 4 | 3 |
| 12361385 | 10.1021/jm025539h | Melanocortin receptor (M3 and M4) | 2 |
| 12361385 | 10.1021/jm025539h | Melanocortin receptor 3 | 2 |
| 12361385 | 10.1021/jm025539h | Melanocortin receptor 5 | 2 |
| 15615531 | 10.1021/jm049278i | Melanocortin receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine