Compound Detail
CHEMBL403834
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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 | CHEMBL403834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNFDTYPRKXTXAO-NHKHRBQYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
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
EC50 1 meas. best 7.17
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | IC50 | 7.55 | 7.55 | 28.1 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.17 | 7.17 | 67.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 28.1 | nM | 7.55 | Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells | 18479920 |
| Melanocortin receptor 4 | EC50 | = | 67.2 | nM | 7.17 | Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release | 18479920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18479920 | 10.1016/j.bmcl.2008.04.049 | Melanocortin receptor 4 | 3 |
Data from ChEMBL 36 via Core Engine