Compound Detail
CHEMBL550545
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C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL550545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVDYYHWURXSNHW-HXUWFJFHSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
6.12
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 7.0 | 7.0 | 101.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressi... | 31678007 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 101.0 | nM | 7.0 | Binding affinity to MCH1 receptor | 19250717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19250717 | 10.1016/j.ejmech.2009.01.031 | Melanin-concentrating hormone receptor 1 | 1 |
| 31678007 | 10.1016/j.bmcl.2019.126741 | Melanin-concentrating hormone receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine