Compound Detail
CHEMBL5614124
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Basic Information
| ChEMBL ID | CHEMBL5614124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEXINQBGHOBKRC-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
2.94
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.12
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | Ki | 9.09 | 9.09 | 0.8 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5.26 | uM.hr | Rattus norvegicus |
| AUC | 0.44 | uM.hr | Rattus norvegicus |
| CL | 86.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1040.0 | nM | Rattus norvegicus |
| Fu | 0.102 | - | Homo sapiens |
| Fu | 0.105 | - | Rattus norvegicus |
| MRT | 1.76 | hr | Rattus norvegicus |
| T1/2 | 1.62 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | Ki | = | 0.75 | nM | 9.12 | Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane a... | 39053192 |
| Unchecked | Ki | = | 0.8 | nM | 9.1 | Radioligand Binding Assay: An in vitro binding assay was used to determine the c... | - |
| Melanin-concentrating hormone receptor 1 | Ki | = | 0.81 | nM | 9.09 | Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane ass... | 39053192 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 22.0 | nM | 7.66 | 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 | ADMET | 23 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | Melanin-concentrating hormone receptor 1 | 3 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | No relevant target | 2 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine