Compound Detail
CHEMBL5404659
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Basic Information
| ChEMBL ID | CHEMBL5404659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMMHFOXSAMBHAZ-LLVKDONJSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
3.30
ALogP
7
HBA
1
HBD
85.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 55 CHEMBL1075322 | EC50 | 6.88 | 6.88 | 131.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.85 | 6.85 | 141.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4243.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 2.08 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2467.0 | nM | Rattus norvegicus |
| F | 46.2 | % | Rattus norvegicus |
| T1/2 | 10.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 55 | EC50 | = | 131.0 | nM | 6.88 | Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effe... | 37708305 |
| Unchecked | EC50 | = | 141.0 | nM | 6.85 | Agonist activity at rat GPR55 expressed in human HEK293 cells assessed as effect... | 37708305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37708305 | 10.1021/acs.jmedchem.3c00784 | ADMET | 22 |
| 37708305 | 10.1021/acs.jmedchem.3c00784 | Unchecked | 4 |
| 37708305 | 10.1021/acs.jmedchem.3c00784 | G-protein coupled receptor 55 | 4 |
| 37708305 | 10.1021/acs.jmedchem.3c00784 | Sodium-dependent dopamine transporter | 1 |
| 37708305 | 10.1021/acs.jmedchem.3c00784 | Sodium-dependent noradrenaline transporter | 1 |
| 37708305 | 10.1021/acs.jmedchem.3c00784 | Cannabinoid receptor 1 | 1 |
| 37708305 | 10.1021/acs.jmedchem.3c00784 | Cannabinoid receptor 2 | 1 |
| 37708305 | 10.1021/acs.jmedchem.3c00784 | D(1A) dopamine receptor | 1 |
| 37708305 | 10.1021/acs.jmedchem.3c00784 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine