Compound Detail
CHEMBL376339
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CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL376339 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HROUSAHWAGUIEV-CQPWUTEUSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
999.6
MW (Da)
0.86
ALogP
10
HBA
10
HBD
311.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.25
EC50 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 7.2 | 7.2 | 63.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | EC50 | 7.09 | 7.09 | 82.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 63.0 | nM | 7.2 | Agonist activity at human melanocortin receptor 1b expressed in CHO cells assess... | 17455928 |
| Melanocortin receptor 5 | EC50 | = | 82.0 | nM | 7.09 | Agonist activity at human MC5R expressed in CHO cells assessed as cAMP accumulat... | 17455928 |
| Melanocyte-stimulating hormone receptor | IC50 | = | 560.0 | nM | 6.25 | Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b exp... | 17455928 |
| Melanocortin receptor 5 | IC50 | = | 1300.0 | nM | 5.89 | Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells | 17455928 |
| Melanocortin receptor 4 | IC50 | = | 4500.0 | nM | 5.35 | Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells | 17455928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17455928 | 10.1021/jm0614275 | Melanocyte-stimulating hormone receptor | 3 |
| 17455928 | 10.1021/jm0614275 | Melanocortin receptor 3 | 2 |
| 17455928 | 10.1021/jm0614275 | Melanocortin receptor 4 | 2 |
| 17455928 | 10.1021/jm0614275 | Melanocortin receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine