Compound Detail
CHEMBL358015
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N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL358015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXAACDRLBPKKHH-YGXYGYJOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
766.9
MW (Da)
0.87
ALogP
7
HBA
10
HBD
266.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
EC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | EC50 | 6.28 | 6.28 | 530.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 0.5 | nM | 9.3 | Binding affinity against human Melanocortin-4 receptor | 12431055 |
| Melanocortin receptor 3 | IC50 | = | 150.0 | nM | 6.82 | Binding affinity for human Melanocortin-3 receptor | 12431055 |
| Melanocortin receptor 5 | EC50 | = | 530.0 | nM | 6.28 | Binding affinity against human Melanocortin 5 receptor | 12431055 |
| Melanocortin receptor 5 | IC50 | = | 540.0 | nM | 6.27 | Binding affinity against human Melanocortin 5 receptor | 12431055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431055 | 10.1021/jm0202526 | Melanocortin receptor 3 | 2 |
| 12431055 | 10.1021/jm0202526 | Melanocortin receptor 4 | 2 |
| 12431055 | 10.1021/jm0202526 | Melanocortin receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine