Compound Detail
CHEMBL3353450
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C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL3353450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMRANXCAUYRGNO-LMTLIKQPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
5.15
ALogP
5
HBA
1
HBD
77.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 9.57 | 7.805 | 0.3 | 2 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.3 | 6.845 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 0.27 | nM | 9.57 | Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 c... | 25272206 |
| Cannabinoid receptor 1 | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in ... | 35771668 |
| Cannabinoid receptor 2 | Ki | = | 915.0 | nM | 6.04 | Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells... | 35771668 |
| Cannabinoid receptor 1 | Ki | = | 4056.0 | nM | 5.39 | Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 c... | 25272206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25272206 | 10.1021/jm500807e | Cannabinoid receptor 1 | 1 |
| 25272206 | 10.1021/jm500807e | Cannabinoid receptor 2 | 1 |
| 25272206 | 10.1021/jm500807e | Unchecked | 1 |
| 35771668 | 10.1021/acs.jmedchem.2c00256 | Cannabinoid receptor 1 | 1 |
| 35771668 | 10.1021/acs.jmedchem.2c00256 | Cannabinoid receptor 2 | 1 |
| 35771668 | 10.1021/acs.jmedchem.2c00256 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine