Compound Detail
CHEMBL412071
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O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(-c3cccnc3)cc2)c1CO
Basic Information
| ChEMBL ID | CHEMBL412071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYYQYYSTJASFGK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.4
MW (Da)
5.53
ALogP
6
HBA
2
HBD
83.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 5.64 | 5.64 | 2312.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 5.8 | nM | 8.24 | Binding affinity to CB1 receptor | 18363352 |
| Cannabinoid receptor 2 | Ki | = | 2312.0 | nM | 5.64 | Binding affinity to CB2 receptor | 18363352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18363352 | 10.1021/jm701519h | Cannabinoid receptor 1 | 1 |
| 18363352 | 10.1021/jm701519h | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine