Compound Detail
CHEMBL382668
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N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
Basic Information
| ChEMBL ID | CHEMBL382668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PADYOFAOFXVOGM-ONDZYYNLSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
6.94
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 8.8 | 8.8 | 1.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1161.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | Ki | = | 1.6 | nM | 8.8 | Displacement of [125I]MCH from human MCHR1 expressed in CHO cell | 16570926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16570926 | 10.1021/jm050886n | Mus musculus | 3 |
| 16570926 | 10.1021/jm050886n | Melanin-concentrating hormone receptor 1 | 2 |
| 16570926 | 10.1021/jm050886n | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine