Compound Detail
CHEMBL5611987
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COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)(C(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL5611987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMXROAWJOHGGEM-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
3.87
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.54
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 5.62 | 5.62 | 2427.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | Ki | = | 2.92 | nM | 8.54 | Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane a... | 39053192 |
| Unchecked | Ki | = | 2.9 | nM | 8.54 | Radioligand Binding Assay: An in vitro binding assay was used to determine the c... | - |
| Melanin-concentrating hormone receptor 1 | Ki | = | 5.72 | nM | 8.24 | Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane ass... | 39053192 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 2427.0 | nM | 5.62 | Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate ass... | 39053192 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39053192 | 10.1016/j.ejmech.2024.116686 | Melanin-concentrating hormone receptor 1 | 3 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | ADMET | 3 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine