Compound Detail
CHEMBL377843
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N#Cc1cccc(-c2ccc(C3(c4nc5cc(C(F)(F)F)c(F)cc5[nH]4)CC34CCN(CC3CC3)CC4)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL377843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDNCQUAOPIRLNF-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
7.44
ALogP
3
HBA
1
HBD
55.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.32
Ki 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 8.32 | 8.32 | 4.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1032.0 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 4.8 | nM | 8.32 | Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressi... | 31678007 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 4.8 | nM | 8.32 | Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium i... | 16690315 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16690315 | 10.1016/j.bmcl.2006.04.062 | Melanin-concentrating hormone receptor 1 | 3 |
| 16690315 | 10.1016/j.bmcl.2006.04.062 | Mus musculus | 1 |
| 16690315 | 10.1016/j.bmcl.2006.04.062 | Melanin-concentrating hormone receptor 2 | 1 |
| 31678007 | 10.1016/j.bmcl.2019.126741 | Melanin-concentrating hormone receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine