Compound Detail
CHEMBL4249729
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CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCOc3ccccc3)cc1OC2(C)C
Basic Information
| ChEMBL ID | CHEMBL4249729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFYUWCJVQFJANJ-RGTMNKAFSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
5.82
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.43
EC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | EC50 | 9.05 | 9.05 | 0.9 | 1 |
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 7.94 | 7.94 | 11.4 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.3 | 7.3 | 49.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | EC50 | = | 0.9 | nM | 9.05 | Agonist activity at recombinant rat Cb1 receptor expressed in HEK293 cells asses... | 30122284 |
| Cannabinoid receptor 2 | Ki | = | 3.7 | nM | 8.43 | Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in H... | 30122284 |
| Cannabinoid receptor 2 | Ki | = | 6.2 | nM | 8.21 | Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in H... | 30122284 |
| Cannabinoid receptor 1 | Ki | = | 11.4 | nM | 7.94 | Displacement of [3H]CP-55,940 from rat brain Cb1 receptor | 30122284 |
| Cannabinoid receptor 2 | EC50 | = | 49.6 | nM | 7.3 | Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells ass... | 30122284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30122284 | 10.1016/j.bmc.2018.08.003 | Cannabinoid receptor 2 | 4 |
| 30122284 | 10.1016/j.bmc.2018.08.003 | Cannabinoid receptor 1 | 3 |
Data from ChEMBL 36 via Core Engine