Compound Detail
CHEMBL3917068
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Basic Information
| ChEMBL ID | CHEMBL3917068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFVPMQJTUWDFKR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
301.7
MW (Da)
4.20
ALogP
2
HBA
2
HBD
62.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.1
Kd 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| AMP-activated protein kinase, AMPK CHEMBL2096907 | EC50 | 7.07 | 7.07 | 85.3 | 1 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | Kd | 7.04 | 7.04 | 90.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 31.0 | % | Rattus norvegicus |
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 | EC50 | = | 80.0 | nM | 7.1 | Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS... | 27490827 |
| AMP-activated protein kinase, AMPK | EC50 | = | 85.3 | nM | 7.07 | 33P-Based Assay: The biochemical EC50 (half-maximal concentration required for f... | - |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | Kd | = | 90.2 | nM | 7.04 | Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding as... | 27490827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27490827 | 10.1021/acs.jmedchem.6b00866 | No relevant target | 3 |
| 27490827 | 10.1021/acs.jmedchem.6b00866 | NON-PROTEIN TARGET | 3 |
| 27490827 | 10.1021/acs.jmedchem.6b00866 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 3 |
| 27490827 | 10.1021/acs.jmedchem.6b00866 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine