Compound Detail
CHEMBL5080045
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Basic Information
| ChEMBL ID | CHEMBL5080045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPKIPROVSKBYAT-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
11
PK Parameters
5
Publications
0
Known Names
Molecular Properties
309.2
MW (Da)
4.36
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 7.54 | 6.2167 | 28.8 | 3 |
| Cannabinoid receptor 1 CHEMBL3037 | IC50 | 6.25 | 6.25 | 562.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 715.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1438.2 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 240.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 99.3 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 120.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 932.73 | nM | Rattus norvegicus |
| Cmax | 1923.03 | nM | Rattus norvegicus |
| T1/2 | 0.2483 | hr | Rattus norvegicus |
| T1/2 | 9.9 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 28.84 | nM | 7.54 | Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 c... | 34929081 |
| Cannabinoid receptor 1 | IC50 | = | 562.34 | nM | 6.25 | Allosteric antagonist activity against mouse CB1 receptor expressed in HEK293 ce... | 34929081 |
| Cannabinoid receptor 1 | IC50 | = | 1513.56 | nM | 5.82 | Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK... | 34929081 |
| Cannabinoid receptor 1 | IC50 | = | 5128.61 | nM | 5.29 | Allosteric antagonist activity against human CB1 receptor expressed in HEK293 ce... | 34929081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34929081 | 10.1021/acs.jmedchem.1c01432 | ADMET | 18 |
| 34929081 | 10.1021/acs.jmedchem.1c01432 | Cannabinoid receptor 1 | 5 |
| 34929081 | 10.1021/acs.jmedchem.1c01432 | Cannabinoid receptor 2 | 2 |
| 34929081 | 10.1021/acs.jmedchem.1c01432 | Rattus norvegicus | 1 |
| 34929081 | 10.1021/acs.jmedchem.1c01432 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine