Compound Detail
CHEMBL2029735
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CN(C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1)[C@H](CO)CCC(=O)NCCF
Basic Information
| ChEMBL ID | CHEMBL2029735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHROVEQUEJTMFN-CTNGQTDRSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.01
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | EC50 | 7.21 | 7.21 | 61.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | EC50 | = | 61.4 | nM | 7.21 | Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35... | 22607668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22607668 | 10.1016/j.bmcl.2012.04.128 | Cannabinoid receptor 1 | 2 |
| 22607668 | 10.1016/j.bmcl.2012.04.128 | Liver microsomes | 1 |
| 22607668 | 10.1016/j.bmcl.2012.04.128 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22607668 | 10.1016/j.bmcl.2012.04.128 | No relevant target | 1 |
| 22607668 | 10.1016/j.bmcl.2012.04.128 | Caco-2 | 1 |
| 22607668 | 10.1016/j.bmcl.2012.04.128 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine