Compound Detail
CHEMBL3889602
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O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
Basic Information
| ChEMBL ID | CHEMBL3889602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCRLUGHPQYNAQX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.0
MW (Da)
7.93
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.88 | 7.88 | 13.3 | 1 |
| Cannabinoid receptor 1 CHEMBL3037 | Ki | 7.72 | 7.72 | 19.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 13.3 | nM | 7.88 | Displacement of [3H]-CP55,940 from human CB2 receptor transfected in CHO cell me... | 27240274 |
| Cannabinoid receptor 1 | Ki | = | 19.1 | nM | 7.72 | Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes a... | 27240274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27240274 | 10.1016/j.ejmech.2016.05.011 | Cannabinoid receptor 1 | 4 |
| 27240274 | 10.1016/j.ejmech.2016.05.011 | Cannabinoid receptor 2 | 1 |
| 27240274 | 10.1016/j.ejmech.2016.05.011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine