Compound Detail
CHEMBL3959148
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Basic Information
| ChEMBL ID | CHEMBL3959148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPUNMIRZXILGLE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
343.3
MW (Da)
4.18
ALogP
2
HBA
3
HBD
73.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.76
Kd 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMP-activated protein kinase, AMPK CHEMBL2096907 | EC50 | 7.76 | 7.76 | 17.3 | 1 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | Kd | 7.7 | 7.7 | 20.0 | 1 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | EC50 | 7.46 | 7.46 | 35.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 161.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.66 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.16 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AMP-activated protein kinase, AMPK | EC50 | = | 17.3 | nM | 7.76 | 33P-Based Assay: The biochemical EC50 (half-maximal concentration required for f... | - |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | Kd | = | 20.0 | nM | 7.7 | 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 | = | 35.0 | nM | 7.46 | 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 | Rattus norvegicus | 3 |
| 29466005 | 10.1021/acs.jmedchem.7b01641 | ADMET | 2 |
| 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 | Organic anion transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine