Compound Detail
CHEMBL455189
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COc1cccc(CC(O)c2ccccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL455189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFQPQAFCVYIRJY-SCBLGKRXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
599.6
MW (Da)
4.00
ALogP
6
HBA
3
HBD
108.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.18 | 7.18 | 66.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 66.0 | nM | 7.18 | 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