Compound Detail
CHEMBL458329
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CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL458329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIVJXGRGJYVVDJ-XMMPIXPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
575.5
MW (Da)
4.59
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 110.0 | nM | 6.96 | Binding affinity to human MC4 receptor | 18682322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18682322 | 10.1016/j.bmcl.2008.07.076 | Melanocortin receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine