Compound Detail
CHEMBL342954
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O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
Basic Information
| ChEMBL ID | CHEMBL342954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLCHESOMJVGDSJ-IHLOFXLRSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
589.2
MW (Da)
4.56
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.31
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 9.31 | 9.31 | 0.5 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | EC50 | 9.05 | 9.05 | 0.9 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 5.52 | 5.52 | 3050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 5 | EC50 | = | 0.49 | nM | 9.31 | Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells asse... | 33886285 |
| Melanocortin receptor 4 | EC50 | = | 0.9 | nM | 9.05 | Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells asse... | 33886285 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells asse... | 33886285 |
| Melanocortin receptor 3 | EC50 | = | 260.0 | nM | 6.58 | Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells asse... | 33886285 |
| Melanocortin receptor 4 | IC50 | = | 3050.0 | nM | 5.52 | Evaluated for binding affinity against Melanocortin-4 receptor by displacing [12... | 12361385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12361385 | 10.1021/jm025539h | Melanocortin receptor 4 | 2 |
| 12361385 | 10.1021/jm025539h | Melanocortin receptor (M3 and M4) | 2 |
| 12361385 | 10.1021/jm025539h | Melanocortin receptor 3 | 1 |
| 12361385 | 10.1021/jm025539h | Melanocortin receptor 5 | 1 |
| 33886285 | 10.1021/acs.jmedchem.0c02041 | Melanocyte-stimulating hormone receptor | 1 |
| 33886285 | 10.1021/acs.jmedchem.0c02041 | Melanocortin receptor 3 | 1 |
| 33886285 | 10.1021/acs.jmedchem.0c02041 | Melanocortin receptor 4 | 1 |
| 33886285 | 10.1021/acs.jmedchem.0c02041 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine