Compound Detail
CHEMBL4078901
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Basic Information
| ChEMBL ID | CHEMBL4078901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVGAWVMMVIOVSW-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
340.8
MW (Da)
5.79
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.64
EC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 7.64 | 7.435 | 23.0 | 4 |
| Cannabinoid receptor 1 CHEMBL3037 | IC50 | 6.82 | 6.82 | 151.0 | 1 |
| Cannabinoid receptor 2 CHEMBL5373 | IC50 | 6.82 | 6.82 | 151.0 | 1 |
| Cannabinoid receptor 2 CHEMBL5373 | EC50 | 6.1 | 6.1 | 790.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.6 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 4.6 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 23.0 | nM | 7.64 | Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing... | 28792219 |
| Cannabinoid receptor 1 | IC50 | = | 23.0 | nM | 7.64 | Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of... | 30613319 |
| Cannabinoid receptor 1 | IC50 | = | 23.0 | nM | 7.64 | Allosteric antagonist activity at human CB1 receptor by Ca2+ assay | 31596583 |
| Cannabinoid receptor 2 | IC50 | = | 151.0 | nM | 6.82 | Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assesse... | 28792219 |
| Cannabinoid receptor 1 | IC50 | = | 151.0 | nM | 6.82 | Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of... | 30613319 |
| Cannabinoid receptor 1 | IC50 | = | 151.0 | nM | 6.82 | Allosteric antagonist activity at mouse CB1 receptor by GTPgammaS assay | 31596583 |
| Cannabinoid receptor 2 | EC50 | = | 790.0 | nM | 6.1 | PAM antagonist activity at CB1 receptor in CD-1 mouse cerebellar membranes asses... | 28792219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28792219 | 10.1021/acs.jmedchem.7b00707 | Cannabinoid receptor 2 | 6 |
| 28792219 | 10.1021/acs.jmedchem.7b00707 | Cannabinoid receptor 1 | 3 |
| 30613319 | 10.1021/acsmedchemlett.8b00575 | Cannabinoid receptor 1 | 3 |
| 28792219 | 10.1021/acs.jmedchem.7b00707 | Liver | 2 |
| 30613319 | 10.1021/acsmedchemlett.8b00575 | ADMET | 2 |
| 31596583 | 10.1021/acs.jmedchem.9b01161 | Cannabinoid receptor 1 | 2 |
| 28792219 | 10.1021/acs.jmedchem.7b00707 | Rattus norvegicus | 1 |
| 30613319 | 10.1021/acsmedchemlett.8b00575 | Rattus norvegicus | 1 |
| 31596583 | 10.1021/acs.jmedchem.9b01161 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine