Compound Detail
CHEMBL4246000
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O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
Basic Information
| ChEMBL ID | CHEMBL4246000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZCJKJJWOUAGMR-WBTGXFMPSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
2.40
ALogP
8
HBA
5
HBD
158.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.23
Kd 1 meas. best 6.7
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 | 7.23 | 7.23 | 59.0 | 1 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345 | Kd | 6.7 | 6.7 | 197.8 | 1 |
| AMPK alpha2/beta1/gamma1 CHEMBL3038455 | EC50 | 6.48 | 6.48 | 332.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 21.0 | hr | - |
| T1/2 | 0.00425 | hr | Homo sapiens |
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 | = | 59.0 | nM | 7.23 | Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta... | 30036059 |
| AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | Kd | = | 197.8 | nM | 6.7 | Binding affinity to Bap-tagged human AMPKalpha1beta1gamma1 expressed in Escheric... | 30036059 |
| AMPK alpha2/beta1/gamma1 | EC50 | = | 332.0 | nM | 6.48 | Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta... | 30036059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30036059 | 10.1021/acs.jmedchem.8b00807 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 6 |
| 30036059 | 10.1021/acs.jmedchem.8b00807 | ADMET | 2 |
| 30036059 | 10.1021/acs.jmedchem.8b00807 | No relevant target | 2 |
| 30036059 | 10.1021/acs.jmedchem.8b00807 | AMPK alpha2/beta1/gamma1 | 2 |
| 30036059 | 10.1021/acs.jmedchem.8b00807 | AMPK alpha1/beta2/gamma1 | 2 |
| 30036059 | 10.1021/acs.jmedchem.8b00807 | AMPK alpha2/beta2/gamma1 | 2 |
| 30036059 | 10.1021/acs.jmedchem.8b00807 | AMPK alpha2/beta2/gamma3 | 2 |
| 30036059 | 10.1021/acs.jmedchem.8b00807 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine