Compound Detail
CHEMBL2299364
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Basic Information
| ChEMBL ID | CHEMBL2299364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHGLUQBJFCWTSP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
334.8
MW (Da)
3.72
ALogP
3
HBA
2
HBD
59.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 5.75 | 5.75 | 1778.3 | 1 |
| MOLT-3 CHEMBL614176 | IC50 | 4.29 | 4.29 | 50690.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.28 | 4.28 | 52780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | IC50 | = | 1778.28 | nM | 5.75 | Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 c... | 34929081 |
| MOLT-3 | IC50 | = | 50690.0 | nM | 4.29 | Cytotoxicity against Homo sapiens (human) MOLT3 cells assessed as inhibition of ... | - |
| HepG2 | IC50 | = | 52780.0 | nM | 4.28 | Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as inhibition of ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34929081 | 10.1021/acs.jmedchem.1c01432 | Cannabinoid receptor 1 | 5 |
| 34929081 | 10.1021/acs.jmedchem.1c01432 | Cannabinoid receptor 2 | 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