Compound Detail
CHEMBL3353446
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C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4cccs4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL3353446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKKWTJYIBQUDHS-LMTLIKQPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
5.62
ALogP
5
HBA
1
HBD
64.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 9.02 | 9.02 | 1.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 6.33 | 6.33 | 472.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 0.96 | nM | 9.02 | Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 c... | 25272206 |
| Cannabinoid receptor 1 | Ki | = | 472.0 | nM | 6.33 | 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 |
Data from ChEMBL 36 via Core Engine