Compound Detail
CHEMBL121229
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Basic Information
| ChEMBL ID | CHEMBL121229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULQWKETUACYZLI-QNEBEIHSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
349.6
MW (Da)
5.46
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 7.28 | 7.275 | 53.0 | 2 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 7.27 | 6.745 | 53.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 53.0 | nM | 7.28 | Binding affinity for cannabinoid receptor 1 | 16078824 |
| Cannabinoid receptor 1 | Ki | = | 53.4 | nM | 7.27 | Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [... | 12166938 |
| Cannabinoid receptor 1 | Ki | = | 53.4 | nM | 7.27 | In vitro binding affinity was determined against rat brain Cannabinoid receptor ... | 9057852 |
| Cannabinoid receptor 1 | Ki | = | 598.0 | nM | 6.22 | Binding affinity against the cannabinoid receptor | 9057852 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9057852 | 10.1021/jm960752x | Cannabinoid receptor 1 | 2 |
| 12166938 | 10.1021/jm0200761 | Cannabinoid receptor 1 | 1 |
| 16078824 | 10.1021/jm058183t | Cannabinoid receptor 1 | 1 |
| 18951802 | 10.1016/j.bmc.2008.10.015 | ADMET | 1 |
| 18951802 | 10.1016/j.bmc.2008.10.015 | RAW264.7 | 1 |
| 31618024 | 10.1021/acs.jmedchem.9b00994 | RBL-2H3 | 1 |
Data from ChEMBL 36 via Core Engine