Compound Detail
CHEMBL4079303
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Basic Information
| ChEMBL ID | CHEMBL4079303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBRGOJOHEISXNB-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
332.7
MW (Da)
3.60
ALogP
4
HBA
2
HBD
84.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.8
Kd 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | Kd | 6.24 | 6.24 | 580.0 | 1 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | Kd | = | 580.0 | nM | 6.24 | Binding affinity to human BAP-tagged AMPK alpha1/beta1/gamma1 by SPR assay | 29466005 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | EC50 | = | 1600.0 | nM | 5.8 | Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay | 29466005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29466005 | 10.1021/acs.jmedchem.7b01641 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 3 |
| 29466005 | 10.1021/acs.jmedchem.7b01641 | No relevant target | 2 |
| 29466005 | 10.1021/acs.jmedchem.7b01641 | MDCKII-LE | 1 |
| 29466005 | 10.1021/acs.jmedchem.7b01641 | ADMET | 1 |
| 29466005 | 10.1021/acs.jmedchem.7b01641 | Organic anion transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine