Compound Detail
CHEMBL4167177
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O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4167177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQMNBTZLYOOAGA-UGESXGAOSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
449.9
MW (Da)
3.85
ALogP
6
HBA
2
HBD
89.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMP-activated protein kinase, AMPK CHEMBL2096907 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| 5'-AMP-activated protein kinase CHEMBL4524004 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 9.0 | 8.925 | 1.0 | 2 |
| Prkaa1/Prkab2/Prkag1 CHEMBL4523617 | EC50 | 8.12 | 8.12 | 7.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 4.6 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AMP-activated protein kinase, AMPK | EC50 | = | 1.0 | nM | 9.0 | Activation of recombinant human AMPK expressed in Sf9 cells using SAMS peptide a... | 31358465 |
| 5'-AMP-activated protein kinase | EC50 | = | 1.0 | nM | 9.0 | Activation of recombinant mouse AMPK expressed in Sf9 cells using SAMS peptide a... | 31358465 |
| Unchecked | EC50 | = | 1.0 | nM | 9.0 | Activation of recombinant rhesus monkey AMPK expressed in Sf9 cells using SAMS p... | 31358465 |
| Unchecked | EC50 | = | 1.4 | nM | 8.85 | Activation of rat hepatocytes AMPK alpha1/beta1/gamma1 expressed in baculovirus ... | 31930920 |
| Prkaa1/Prkab2/Prkag1 | EC50 | = | 7.5 | nM | 8.12 | Activation of rat hepatocytes AMPK alpha1/beta2/gamma1 expressed in baculovirus ... | 31930920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29348809 | 10.1021/acsmedchemlett.7b00417 | Mus musculus | 12 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | ADMET | 5 |
| 32512485 | 10.1016/j.ejmech.2020.112466 | Unchecked | 3 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | AMPK alpha2/beta2/gamma1 | 2 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | Unchecked | 2 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 2 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | Amine oxidase [flavin-containing] A | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | Sodium-dependent noradrenaline transporter | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | Sodium-dependent dopamine transporter | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | 5-hydroxytryptamine receptor 2A | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | AMPK alpha2/beta1/gamma1 | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | 5'-AMP-activated protein kinase catalytic subunit alpha-2/beta-1/gamma-2 | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | AMP-activated protein kinase alpha-2/beta-1/gamma-3 | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | AMP-activated protein kinase alpha-2/beta-2/gamma-2 | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | AMPK alpha2/beta2/gamma3 | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | AMP-activated protein kinase alpha-1/beta-2/gamma-3 | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | AMP-activated protein kinase alpha-1/beta-2/gamma-2 | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | AMPK alpha1/beta2/gamma1 | 1 |
| 29348809 | 10.1021/acsmedchemlett.7b00417 | AMPK alpha1/beta1/gamma3 | 1 |
| 39026637 | 10.1039/d3md00727h | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine