Compound Detail
CHEMBL2029721
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Basic Information
| ChEMBL ID | CHEMBL2029721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBJXQEHAPRESNJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
3.06
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.58
EC50 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.58 | 7.58 | 26.3 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 7.35 | 7.35 | 44.5 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | EC50 | 7.02 | 7.02 | 95.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 26.3 | nM | 7.58 | Binding affinity to human CB2 receptor | 22607668 |
| Cannabinoid receptor 1 | Ki | = | 44.5 | nM | 7.35 | Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells | 22607668 |
| Cannabinoid receptor 1 | EC50 | = | 95.3 | nM | 7.02 | Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35... | 22607668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22607668 | 10.1016/j.bmcl.2012.04.128 | Cannabinoid receptor 1 | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22607668 | 10.1016/j.bmcl.2012.04.128 | Cannabinoid receptor 2 | 1 |
| 22607668 | 10.1016/j.bmcl.2012.04.128 | Liver microsomes | 1 |
| 22607668 | 10.1016/j.bmcl.2012.04.128 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22607668 | 10.1016/j.bmcl.2012.04.128 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine