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Compound Detail

CHEMBL558445

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OC[C@H]1O[C@@H](c2nc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558445
Phase Preclinical
Structure Type MOL
InChI Key XEMMGXXVANKOFH-RMPHRYRLSA-N
1
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
-0.92
ALogP
6
HBA
5
HBD
118.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N2O5
MW 280.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.62

Activity Summary

Ki 10 meas. best 5.05
IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen phosphorylase, muscle form
CHEMBL4696
 IC50 5.07 5.07 8600.0 1
Glycogen phosphorylase, muscle form
CHEMBL4696
 Ki 5.05 5.023 9000.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen phosphorylase, muscle form IC50 = 8600.0 nM 5.07 Binding affinity to rabbit muscular GPb by NMR binding assay 22229710
Glycogen phosphorylase, muscle form Ki = 9000.0 nM 5.05 Inhibition of rabbit muscle glycogen phosphorylase b 19450985
Glycogen phosphorylase, muscle form Ki = 9000.0 nM 5.05 Inhibition of rabbit muscle glycogen phosphorylase b 24900719
Glycogen phosphorylase, muscle form Ki = 9000.0 nM 5.05 Inhibition of rabbit muscle glycogen phosphorylase b 24608000
Glycogen phosphorylase, muscle form Ki = 9000.0 nM 5.05 Competitive inhibition of rabbit muscle glycogen phosphorylase-b using glucose-1... 26713107
Glycogen phosphorylase, muscle form Ki = 9000.0 nM 5.05 Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorga... 27624527
Glycogen phosphorylase, muscle form Ki = 9000.0 nM 5.05 Competitive inhibition of rabbit muscle glycogen phosphorylase-b in presence of ... 27522507
Glycogen phosphorylase, muscle form Ki = 9000.0 nM 5.05 Competitive inhibition of rabbit muscle glycogen phosphorylase b using glucose-1... 28925695
Glycogen phosphorylase, muscle form Ki = 11000.0 nM 4.96 Inhibition of rabbit muscle glycogen phosphorylase-b 26713107
Glycogen phosphorylase, muscle form Ki = 11000.0 nM 4.96 Inhibition of rabbit muscle glycogen phosphorylase b using alpha-D-glucose-1-pho... 27624527
Glycogen phosphorylase, muscle form Ki = 11000.0 nM 4.96 Inhibition of rabbit muscle glycogen phosphorylase-b 27522507

Literature References

PubMed DOI Target Context # Activities
26713107 10.1021/acsmedchemlett.5b00361 Glycogen phosphorylase, muscle form 2
27624527 10.1016/j.bmc.2016.08.069 Glycogen phosphorylase, muscle form 2
27522507 10.1016/j.ejmech.2016.06.049 Glycogen phosphorylase, muscle form 2
19450985 10.1016/j.bmc.2009.04.036 Glycogen phosphorylase, muscle form 1
22229710 10.1021/jm201439b Glycogen phosphorylase, muscle form 1
24900719 10.1021/ml4001529 Glycogen phosphorylase, muscle form 1
24608000 10.1016/j.ejmech.2014.02.041 Glycogen phosphorylase, muscle form 1
28925695 10.1021/acs.jmedchem.7b01056 Glycogen phosphorylase, muscle form 1

Data from ChEMBL 36 via Core Engine