Compound Detail
CHEMBL496555
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Basic Information
| ChEMBL ID | CHEMBL496555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCQJZOJGRGXWCV-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
4.54
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.8
IC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.8 | 8.6233 | 1.6 | 3 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1500.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 300.0 | mL.min-1.kg-1 | Homo sapiens |
| Ke | 120.0 | nM | Homo sapiens |
| Ke | 120.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 1.6 | nM | 8.8 | Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S... | 19102698 |
| Cannabinoid receptor 1 | Ki | = | 2.8 | nM | 8.55 | Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells | 19102698 |
| Cannabinoid receptor 1 | Ki | = | 3.0 | nM | 8.52 | Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes | 29688015 |
| Cannabinoid receptor 1 | Ki | = | 24.0 | nM | 7.62 | Displacement of [3H]SR141716A from CB1 receptor in rat brain | 19102698 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of human ERG | 19102698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19102698 | 10.1021/jm8012932 | No relevant target | 3 |
| 19102698 | 10.1021/jm8012932 | Cannabinoid receptor 1 | 3 |
| 19102698 | 10.1021/jm8012932 | Liver microsomes | 2 |
| 29688015 | 10.1021/acs.jmedchem.7b01820 | Cannabinoid receptor 1 | 2 |
| 19102698 | 10.1021/jm8012932 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30077609 | 10.1016/j.bmc.2018.07.043 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine