Compound Detail
CHEMBL402769
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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(C(F)(F)F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL402769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNFDTYPRKXTXAO-ULNSLHSMSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
592.1
MW (Da)
7.17
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL2700 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 5.42 | 5.42 | 3777.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.79 | 4.79 | 16370.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1125.08 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 28.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 1.0 | nM | 9.0 | Binding affinity to rat MC4R | 18479920 |
| Melanocortin receptor 4 | IC50 | = | 7.8 | nM | 8.11 | Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells | 18479920 |
| Melanocortin receptor 5 | IC50 | = | 450.0 | nM | 6.35 | Binding affinity to human MC5R | 18479920 |
| Melanocortin receptor 3 | IC50 | = | 3777.0 | nM | 5.42 | Binding affinity to human MC3R | 18479920 |
| Unchecked | IC50 | = | 16370.0 | nM | 4.79 | Binding affinity to human MC1bR | 18479920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Melanocortin receptor 4 | 4 |
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Rattus norvegicus | 3 |
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Unchecked | 2 |
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Melanocortin receptor 3 | 2 |
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Melanocortin receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine