Compound Detail
CHEMBL417158
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Basic Information
| ChEMBL ID | CHEMBL417158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTWYWFGPMVQBOQ-ZKWNWVNESA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
396.6
MW (Da)
6.79
ALogP
2
HBA
1
HBD
34.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.16
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.16 | 7.16 | 70.0 | 2 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 6.91 | 6.91 | 124.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 70.0 | nM | 7.16 | Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3... | 12672252 |
| Cannabinoid receptor 2 | Ki | = | 70.0 | nM | 7.16 | Binding affinity to human CB2 cannabinoid receptor using [3H]CP-55940 in HEK293 ... | 11741470 |
| Cannabinoid receptor 1 | Ki | = | 124.0 | nM | 6.91 | Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-... | 12672252 |
| Cannabinoid receptor 1 | Ki | = | 124.0 | nM | 6.91 | Binding affinity to CB1 cannabinoid receptor using [3H]WIN-55212-2 in rat cerebe... | 11741470 |
| Homo sapiens | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of [3H]anandamide transport(ANT) in human lymphoma U937 cell | 12672252 |
| U-937 | IC50 | = | 5000.0 | nM | 5.3 | Ability to inhibit [3H]anandamide uptake in human lymphoma U937 cells | 11741470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12672252 | 10.1021/jm0210818 | Homo sapiens | 2 |
| 12672252 | 10.1021/jm0210818 | Fatty-acid amide hydrolase 1 | 2 |
| 12672252 | 10.1021/jm0210818 | Cannabinoid receptor 1 | 1 |
| 12672252 | 10.1021/jm0210818 | Cannabinoid receptor 2 | 1 |
| 12672252 | 10.1021/jm0210818 | Transient receptor potential cation channel subfamily V member 1 | 1 |
| 11741470 | 10.1021/jm015545y | U-937 | 1 |
| 11741470 | 10.1021/jm015545y | Cannabinoid receptor 1 | 1 |
| 11741470 | 10.1021/jm015545y | Cannabinoid receptor 2 | 1 |
| 11741470 | 10.1021/jm015545y | Transient receptor potential cation channel subfamily V member 1 | 1 |
Data from ChEMBL 36 via Core Engine