Compound Detail
CHEMBL3957286
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Oc1cccc(O)c1-c1ccc(-c2cc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3957286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMOYHXCYJWHUCI-LUGTWXOSSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
480.9
MW (Da)
3.87
ALogP
7
HBA
4
HBD
117.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMPK alpha2/beta2/gamma1 CHEMBL3038456 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| AMPK alpha1/beta2/gamma1 CHEMBL3038453 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| AMPK alpha2/beta2/gamma3 CHEMBL3038457 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| AMPK alpha2/beta1/gamma1 CHEMBL3038455 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AMPK alpha2/beta2/gamma1 | EC50 | = | 2.0 | nM | 8.7 | Activation of human recombinant AMPK alpha2/beta2/gamma1 expressed in African gr... | 27727125 |
| AMPK alpha2/beta2/gamma3 | EC50 | = | 4.0 | nM | 8.4 | Activation of human recombinant AMPK alpha2/beta2/gamma3 expressed in African gr... | 27727125 |
| AMPK alpha1/beta2/gamma1 | EC50 | = | 4.0 | nM | 8.4 | Activation of human recombinant AMPK alpha1/beta2/gamma1 expressed in African gr... | 27727125 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | EC50 | = | 11.0 | nM | 7.96 | Activation of human recombinant AMPK alpha1/beta1/gamma1 expressed in African gr... | 27727125 |
| AMPK alpha2/beta1/gamma1 | EC50 | = | 27.0 | nM | 7.57 | Activation of human recombinant AMPK alpha2/beta1/gamma1 expressed in African gr... | 27727125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27727125 | 10.1016/j.bmcl.2016.09.065 | AMPK alpha2/beta2/gamma3 | 2 |
| 27727125 | 10.1016/j.bmcl.2016.09.065 | AMPK alpha2/beta2/gamma1 | 2 |
| 27727125 | 10.1016/j.bmcl.2016.09.065 | AMPK alpha1/beta2/gamma1 | 2 |
| 27727125 | 10.1016/j.bmcl.2016.09.065 | AMPK alpha2/beta1/gamma1 | 2 |
| 27727125 | 10.1016/j.bmcl.2016.09.065 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 2 |
Data from ChEMBL 36 via Core Engine