Compound Detail
CHEMBL5612296
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Basic Information
| ChEMBL ID | CHEMBL5612296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFLSNCZGSYCOOF-QFIPXVFZSA-N |
6
Targets
7
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
3.72
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Ki 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.123 | - | Homo sapiens |
| Fu | 0.121 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.5 | nM | 9.3 | Radioligand Binding Assay: An in vitro binding assay was used to determine the c... | - |
| Melanin-concentrating hormone receptor 1 | Ki | = | 0.54 | nM | 9.27 | Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane a... | 39053192 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 0.66 | nM | 9.18 | Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane ass... | 39053192 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 21.0 | nM | 7.68 | Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate ass... | 39053192 |
| Cytochrome P450 2D6 | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of recombinant CYP2D6 (unknown origin) | 39053192 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of hERG by patch clamp electrophysiology assay | 39053192 |
| Cytochrome P450 3A4 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of recombinant CYP3A4 (unknown origin) | 39053192 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39053192 | 10.1016/j.ejmech.2024.116686 | ADMET | 6 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | Melanin-concentrating hormone receptor 1 | 3 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | No relevant target | 1 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | Cytochrome P450 2D6 | 1 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine