Compound Detail
CHEMBL2299366
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Basic Information
| ChEMBL ID | CHEMBL2299366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPJBDZBGMSYJGD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
275.7
MW (Da)
3.10
ALogP
2
HBA
2
HBD
54.0
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.64 | 4.64 | 22700.0 | 1 |
| MOLT-3 CHEMBL614176 | IC50 | 4.17 | 4.17 | 66910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 3981.07 | nM | 5.4 | Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 c... | 34015703 |
| HepG2 | IC50 | = | 22700.0 | nM | 4.64 | Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as inhibition of ... | - |
| MOLT-3 | IC50 | = | 66910.0 | nM | 4.17 | Cytotoxicity against Homo sapiens (human) MOLT3 cells assessed as inhibition of ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34015703 | 10.1016/j.bmc.2021.116215 | Cannabinoid receptor 2 | 3 |
| 34015703 | 10.1016/j.bmc.2021.116215 | Cannabinoid receptor 1 | 2 |
| - | 10.1007/s00044-012-0402-6 | MOLT-3 | 1 |
| - | 10.1007/s00044-012-0402-6 | HepG2 | 1 |
| - | 10.1007/s00044-012-0402-6 | A549 | 1 |
| - | 10.1007/s00044-012-0402-6 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine