Compound Detail
CHEMBL594021
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OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL594021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKACTKXMYNIMHP-UYTYNIKBSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
0.13
ALogP
7
HBA
4
HBD
111.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.2
Ki 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen phosphorylase, muscle form CHEMBL4696 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Glycogen phosphorylase, muscle form CHEMBL4696 | Ki | 6.2 | 6.2 | 630.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.2 | 6.2 | 630.0 | 1 |
| Glycogen phosphorylase, liver form CHEMBL2568 | IC50 | 4.85 | 4.775 | 14180.0 | 2 |
| Glycogen phosphorylase, liver form CHEMBL3239 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen phosphorylase, muscle form | IC50 | = | 630.0 | nM | 6.2 | Binding affinity to rabbit muscular GPb by NMR binding assay | 22229710 |
| Glycogen phosphorylase, muscle form | Ki | = | 630.0 | nM | 6.2 | Inhibition of rabbit muscle glycogen phosphorylase b | 19781947 |
| Unchecked | Ki | = | 630.0 | nM | 6.2 | Inhibition of rabbit muscle Glycogen phosphorylase b using glucose-1-phosphate a... | 31251604 |
| Glycogen phosphorylase, liver form | IC50 | = | 14180.0 | nM | 4.85 | Inhibition of glycogen phosphorylase in human hepatocytes assessed as glucagon s... | 26708111 |
| Glycogen phosphorylase, liver form | IC50 | = | 19950.0 | nM | 4.7 | Inhibition of glycogen phosphorylase in human hepatocytes assessed as decrease i... | 26708111 |
| Glycogen phosphorylase, liver form | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of glycogen phosphorylase in Wistar rat hepatocytes assessed as decre... | 26708111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26708111 | 10.1016/j.ejmech.2015.12.004 | Rattus norvegicus | 9 |
| 26708111 | 10.1016/j.ejmech.2015.12.004 | Glycogen phosphorylase, liver form | 3 |
| 19781947 | 10.1016/j.bmc.2009.08.060 | Glycogen phosphorylase, muscle form | 2 |
| 22229710 | 10.1021/jm201439b | Glycogen phosphorylase, muscle form | 1 |
| 31251604 | 10.1021/acs.jmedchem.9b00356 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine