Compound Detail
CHEMBL4469542
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Basic Information
| ChEMBL ID | CHEMBL4469542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNNMYUCAQIYUCE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4598080 |
| Active Moiety | CHEMBL4598080 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
4.42
ALogP
4
HBA
0
HBD
42.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.6
IC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peritoneal macrophage CHEMBL5314330 | IC50 | 5.27 | 5.27 | 5320.0 | 1 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | EC50 | 4.6 | 4.6 | 25118.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peritoneal macrophage | IC50 | = | 5320.0 | nM | 5.27 | Anti-inflammatory activity in mouse peritoneal macrophages assessed as inhibitio... | 31358465 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | EC50 | = | 25118.86 | nM | 4.6 | Activation of C-terminal His tagged human recombinant full length AMPK alpha1/be... | 31358465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31358465 | 10.1016/j.bmcl.2019.07.035 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 4 |
| 31358465 | 10.1016/j.bmcl.2019.07.035 | Unchecked | 2 |
| 31358465 | 10.1016/j.bmcl.2019.07.035 | No relevant target | 2 |
| 31358465 | 10.1016/j.bmcl.2019.07.035 | Platelet | 1 |
| 31358465 | 10.1016/j.bmcl.2019.07.035 | NON-PROTEIN TARGET | 1 |
| 31358465 | 10.1016/j.bmcl.2019.07.035 | Peritoneal macrophage | 1 |
Data from ChEMBL 36 via Core Engine