Compound Detail
CHEMBL4079520
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Basic Information
| ChEMBL ID | CHEMBL4079520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIFJPDXHVAIHHP-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
5.71
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.72
IC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.16 | 6.16 | 700.0 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 4.3 | 4.285 | 50118.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of equine BChE using BTC iodide as substrate preincubated for 4.5 min... | 29400965 |
| Cholinesterase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of equine serum BChE | 33094613 |
| Cannabinoid receptor 2 | Ki | = | 1900.0 | nM | 5.72 | Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membr... | 29400965 |
| Cannabinoid receptor 2 | IC50 | = | 1995.26 | nM | 5.7 | Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membr... | 29400965 |
| Mu-type opioid receptor | Ki | = | 50118.72 | nM | 4.3 | Displacement of [3H]-Diprenorphine from human mu opioid receptor expressed in HE... | 29400965 |
| Mu-type opioid receptor | Ki | = | 53600.0 | nM | 4.27 | Displacement of [3H]-Diprenorphine from human mu opioid receptor expressed in HE... | 29400965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29400965 | 10.1021/acs.jmedchem.7b01760 | Cannabinoid receptor 2 | 8 |
| 29400965 | 10.1021/acs.jmedchem.7b01760 | Mus musculus | 5 |
| 29400965 | 10.1021/acs.jmedchem.7b01760 | Cholinesterase | 2 |
| 29400965 | 10.1021/acs.jmedchem.7b01760 | Acetylcholinesterase | 2 |
| 29400965 | 10.1021/acs.jmedchem.7b01760 | Mu-type opioid receptor | 2 |
| 33094613 | 10.1021/acs.jmedchem.0c01357 | Cholinesterase | 2 |
| 29400965 | 10.1021/acs.jmedchem.7b01760 | Cannabinoid receptor 1 | 1 |
| 29400965 | 10.1021/acs.jmedchem.7b01760 | U-266 | 1 |
| 33094613 | 10.1021/acs.jmedchem.0c01357 | Cannabinoid receptor 1 | 1 |
| 33094613 | 10.1021/acs.jmedchem.0c01357 | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine