Compound Detail
CHEMBL4527602
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Basic Information
| ChEMBL ID | CHEMBL4527602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKHBDGXOKFWUEJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
328.8
MW (Da)
5.71
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.63
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 8.17 | 6.7333 | 6.8 | 3 |
| Cannabinoid receptor 1 CHEMBL3037 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.2 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 1.083 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 6.8 | nM | 8.17 | Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 ce... | 31596583 |
| Cannabinoid receptor 1 | IC50 | = | 63.0 | nM | 7.2 | Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... | 31596583 |
| Cannabinoid receptor 1 | IC50 | = | 524.0 | nM | 6.28 | Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell mem... | 31596583 |
| Cannabinoid receptor 1 | IC50 | = | 1760.0 | nM | 5.75 | Allosteric modulator activity at human CB1 receptor expressed in HEK293 cells as... | 31596583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31596583 | 10.1021/acs.jmedchem.9b01161 | Cannabinoid receptor 1 | 7 |
| 31596583 | 10.1021/acs.jmedchem.9b01161 | ADMET | 5 |
| 31596583 | 10.1021/acs.jmedchem.9b01161 | Cannabinoid receptor 2 | 3 |
| 31596583 | 10.1021/acs.jmedchem.9b01161 | Rattus norvegicus | 2 |
| 31596583 | 10.1021/acs.jmedchem.9b01161 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine