Compound Detail
CHEMBL206081
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Basic Information
| ChEMBL ID | CHEMBL206081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLVUILRZDGFJPZ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
2.92
ALogP
7
HBA
1
HBD
90.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 8.22 | 7.7733 | 6.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 7.94 | 7.94 | 11.5 | 1 |
| IMR-32 CHEMBL614585 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18700.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4.4 | ug.hr/g | Mus musculus |
| AUC | 18761.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4398.0 | ng.hr/g | Mus musculus |
| Cmax | 8239.01 | nM | Mus musculus |
| Cmax | 548.0 | ng/g | Mus musculus |
| T1/2 | 3.1 | hr | Mus musculus |
| T1/2 | 4.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 6.0 | nM | 8.22 | Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells | 16570930 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 11.0 | nM | 7.96 | Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells | 17064075 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11.5 | nM | 7.94 | Displacement of [3H]dofetilide from hERG | 17064075 |
| IMR-32 | IC50 | = | 73.0 | nM | 7.14 | Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR assay | 16570930 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 73.0 | nM | 7.14 | Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion ... | 17064075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064075 | 10.1021/jm060683e | Mus musculus | 17 |
| 17064075 | 10.1021/jm060683e | Rattus norvegicus | 4 |
| 16570930 | 10.1021/jm0512286 | Rattus norvegicus | 2 |
| 16570930 | 10.1021/jm0512286 | Mus musculus | 2 |
| 17064075 | 10.1021/jm060683e | Melanin-concentrating hormone receptor 1 | 2 |
| 16570930 | 10.1021/jm0512286 | IMR-32 | 1 |
| 16570930 | 10.1021/jm0512286 | Melanin-concentrating hormone receptor 1 | 1 |
| 17064075 | 10.1021/jm060683e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine