Compound Detail
CHEMBL1682272
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Basic Information
| ChEMBL ID | CHEMBL1682272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDUUCQWIJPWQQY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
417.9
MW (Da)
2.69
ALogP
7
HBA
1
HBD
99.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
EC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | EC50 | 7.4 | 7.4 | 39.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.5 | 4.5 | 31622.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 244.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1570.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12000.0 | mL.min-1.g-1 | Mus musculus |
| CL | 36000.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 413.97 | nM | Rattus norvegicus |
| F | 53.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 3.981 | nM | 8.4 | Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in ins... | 21316962 |
| Cannabinoid receptor 2 | Ki | = | 6.31 | nM | 8.2 | Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in ins... | 21316962 |
| Cannabinoid receptor 1 | EC50 | = | 39.81 | nM | 7.4 | Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luc... | 21316962 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 31622.78 | nM | 4.5 | Displacement of [35S]MK499 from human ERG channel in HEK293 cells | 21316962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21316962 | 10.1016/j.bmcl.2011.01.082 | Rattus norvegicus | 10 |
| 21316962 | 10.1016/j.bmcl.2011.01.082 | Cannabinoid receptor 1 | 2 |
| 21316962 | 10.1016/j.bmcl.2011.01.082 | ADMET | 2 |
| 21316962 | 10.1016/j.bmcl.2011.01.082 | Caco-2 | 2 |
| 21316962 | 10.1016/j.bmcl.2011.01.082 | Plasma | 2 |
| 21316962 | 10.1016/j.bmcl.2011.01.082 | No relevant target | 1 |
| 21316962 | 10.1016/j.bmcl.2011.01.082 | Liver microsomes | 1 |
| 21316962 | 10.1016/j.bmcl.2011.01.082 | Cannabinoid receptor 2 | 1 |
| 21316962 | 10.1016/j.bmcl.2011.01.082 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine