Compound Detail
CHEMBL5612929
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Basic Information
| ChEMBL ID | CHEMBL5612929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUIRYRPRPHCOOR-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
4.27
ALogP
5
HBA
1
HBD
62.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.42
Ki 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 9.37 | 9.37 | 0.4 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.022 | - | Homo sapiens |
| Fu | 0.012 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.4 | nM | 9.4 | Radioligand Binding Assay: An in vitro binding assay was used to determine the c... | - |
| Melanin-concentrating hormone receptor 1 | Ki | = | 0.43 | nM | 9.37 | Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane a... | 39053192 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 0.79 | nM | 9.1 | Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane ass... | 39053192 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 380.0 | nM | 6.42 | Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate ass... | 39053192 |
| Cytochrome P450 2D6 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of recombinant CYP2D6 (unknown origin) | 39053192 |
| Cytochrome P450 3A4 | IC50 | = | 600.0 | nM | 6.22 | 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 | 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