Compound Detail
CHEMBL2113019
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N[C@H]1CCCC[C@@H]1NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
Basic Information
| ChEMBL ID | CHEMBL2113019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLKIPDPPNXAIHY-UYEZAFAQSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
629.2
MW (Da)
3.79
ALogP
6
HBA
4
HBD
102.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.41
Ki 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.05 | 7.05 | 89.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 89.0 | nM | 7.05 | Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cell... | 15664867 |
| HEK293 | EC50 | = | 390.0 | nM | 6.41 | Antagonist activity towards alpha-MSH stimulated accumulation of cAMP in HEK 293... | 15664867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664867 | 10.1016/j.bmcl.2004.10.096 | Melanocortin receptor 4 | 2 |
| 15664867 | 10.1016/j.bmcl.2004.10.096 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine