Compound Detail
CHEMBL2112988
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N#Cc1cccc(-c2ccc(C(CCN3CCCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL2112988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFQLZTUZBWUFQD-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
521.5
MW (Da)
7.31
ALogP
3
HBA
2
HBD
68.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.27
Ki 1 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 8.27 | 8.27 | 5.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 5.4 | nM | 8.27 | Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressi... | 31678007 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 5.4 | nM | 8.27 | Inhibitory constant towards Human melanin-concentrating hormone receptor | 15953726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15953726 | 10.1016/j.bmcl.2005.05.039 | 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