Compound Detail
CHEMBL254757
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CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Cl)cc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL254757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZYLFDYQQJPDQC-XQFUHLNNSA-N |
5
Targets
6
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
593.0
MW (Da)
7.45
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
EC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL2700 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 6.61 | 6.61 | 245.4 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 5.37 | 5.37 | 4293.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 415.13 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.3 | % | Rattus norvegicus |
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 to rat MC4R | 18479920 |
| Melanocortin receptor 4 | IC50 | = | 3.3 | nM | 8.48 | Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells | 18479920 |
| Melanocortin receptor 5 | IC50 | = | 245.4 | nM | 6.61 | Binding affinity to human MC5R | 18479920 |
| Melanocortin receptor 5 | EC50 | = | 1600.0 | nM | 5.8 | Agonist activity at human MC5R expressed in CHO cells assesses as cAMP release | 18479920 |
| Melanocortin receptor 3 | IC50 | = | 4293.0 | nM | 5.37 | Binding affinity to human MC3R | 18479920 |
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Binding affinity to human MC1bR | 18479920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Unchecked | 4 |
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Melanocortin receptor 4 | 4 |
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Melanocortin receptor 5 | 3 |
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Rattus norvegicus | 3 |
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Melanocortin receptor 3 | 2 |
Data from ChEMBL 36 via Core Engine