Compound Detail
CHEMBL185417
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CC(NC1CCCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
Basic Information
| ChEMBL ID | CHEMBL185417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNWGDHXQXYFGAM-RFIRWQGWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
614.2
MW (Da)
5.02
ALogP
5
HBA
3
HBD
76.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.14
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.14 | 7.14 | 72.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 11.0 | nM | 7.96 | Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 ... | 15357964 |
| Melanocortin receptor 4 | EC50 | = | 72.0 | nM | 7.14 | Effective concentration against cAMP release in CHO cells expressing human melan... | 15357964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15357964 | 10.1016/j.bmcl.2004.06.059 | Melanocortin receptor 4 | 3 |
Data from ChEMBL 36 via Core Engine