Compound Detail
CHEMBL5613131
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Basic Information
| ChEMBL ID | CHEMBL5613131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZECBAHZJBRDQQI-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
4.93
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.15
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 | 9.36 | 9.36 | 0.4 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.024 | - | Homo sapiens |
| Fu | 0.016 | - | 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 | = | 0.44 | nM | 9.36 | Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane a... | 39053192 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 0.69 | nM | 9.16 | Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane ass... | 39053192 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 71.0 | nM | 7.15 | Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate ass... | 39053192 |
| Cytochrome P450 2D6 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of recombinant CYP2D6 (unknown origin) | 39053192 |
| Cytochrome P450 3A4 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of recombinant CYP3A4 (unknown origin) | 39053192 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39053192 | 10.1016/j.ejmech.2024.116686 | ADMET | 5 |
| 39053192 | 10.1016/j.ejmech.2024.116686 | Melanin-concentrating hormone receptor 1 | 3 |
| 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