Compound Detail
CHEMBL307457
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CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL307457 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | IBSSPYAGEMWLBR-NRQMHRBESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
814.9
MW (Da)
-1.23
ALogP
9
HBA
11
HBD
334.8
PSA (Ų)
0.02
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 9.38 | 9.38 | 0.4 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 8.05 | 8.05 | 8.9 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 7.82 | 7.82 | 15.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 5 | EC50 | = | 0.42 | nM | 9.38 | Functional activity at the mouse melanocortin 5 receptor | 11405661 |
| Melanocortin receptor 4 | EC50 | = | 4.31 | nM | 8.37 | Functional activity at the mouse melanocortin 4 receptor | 11405661 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 8.94 | nM | 8.05 | Functional activity at the mouse melanocortin 1 receptor | 11405661 |
| Melanocortin receptor 3 | EC50 | = | 15.2 | nM | 7.82 | Functional activity at the mouse melanocortin 3 receptor | 11405661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405661 | 10.1021/jm010061n | Melanocyte-stimulating hormone receptor | 1 |
| 11405661 | 10.1021/jm010061n | Melanocortin receptor 3 | 1 |
| 11405661 | 10.1021/jm010061n | Melanocortin receptor 4 | 1 |
| 11405661 | 10.1021/jm010061n | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine