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Compound Detail

CHEMBL489798

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O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489798
Phase Preclinical
Structure Type MOL
InChI Key OEWLGQKSTDZKFN-WWHASAIZSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
-3.84
ALogP
7
HBA
6
HBD
131.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H12N2O6S
MW 264.26
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 1.81

Activity Summary

Ki 14 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen phosphorylase, muscle form
CHEMBL3526
 Ki 5.29 5.125 5100.0 2
Glycogen phosphorylase, brain form
CHEMBL3856
 Ki 5.29 5.225 5100.0 2
Glycogen phosphorylase, muscle form
CHEMBL4696
 Ki 5.29 5.29 5100.0 4
Unchecked
CHEMBL612545
 Ki 5.29 5.29 5100.0 1
Glycogen phosphorylase, liver form
CHEMBL3239
 Ki 5.16 4.74 7000.0 3
Glycogen phosphorylase, liver form
CHEMBL2568
 Ki 4.96 4.745 10900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen phosphorylase, brain form Ki = 5100.0 nM 5.29 Inhibitory activity against muscle Glycogen Phosphorylase b 11495595
Glycogen phosphorylase, muscle form Ki = 5100.0 nM 5.29 Inhibitor constant was measured against Muscle phosphorylase b in rabbit 10360741
Glycogen phosphorylase, muscle form Ki = 5100.0 nM 5.29 Inhibition of rabbit muscle glycogen phosphorylase b 18793852
Glycogen phosphorylase, muscle form Ki = 5100.0 nM 5.29 Inhibition of rabbit muscle glycogen phosphorylase b 19781947
Glycogen phosphorylase, muscle form Ki = 5100.0 nM 5.29 Inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosp... 22325154
Glycogen phosphorylase, muscle form Ki = 5100.0 nM 5.29 Competitive inhibition of rabbit skeletal muscle glycogen phosphorylase b 26708111
Unchecked Ki = 5100.0 nM 5.29 Inhibition of rabbit muscle Glycogen phosphorylase b using glucose-1-phosphate a... 31251604
Glycogen phosphorylase, brain form Ki = 7000.0 nM 5.16 Inhibitory activity against liver Glycogen Phosphorylase b 11495595
Glycogen phosphorylase, liver form Ki = 7000.0 nM 5.16 Inhibitor constant was measured against Liver phosphorylase b in rat 10360741
Glycogen phosphorylase, liver form Ki = 10900.0 nM 4.96 Inhibitory activity against muscle Glycogen Phosphorylase a 11495595
Glycogen phosphorylase, muscle form Ki = 10900.0 nM 4.96 Inhibitor constant was measured against Muscle phosphorylase a in rabbit 10360741
Glycogen phosphorylase, liver form Ki = 29800.0 nM 4.53 Inhibitory activity against liver Glycogen Phosphorylase a 11495595
Glycogen phosphorylase, liver form Ki = 29800.0 nM 4.53 Inhibitor constant was measured against Liver phosphorylase a in rat 10360741
Glycogen phosphorylase, liver form Ki = 29800.0 nM 4.53 Inhibition of rat liver glycogen phosphorylase 26713107

Literature References

PubMed DOI Target Context # Activities
11495595 10.1021/jm010892t Glycogen phosphorylase, brain form 2
11495595 10.1021/jm010892t Glycogen phosphorylase, liver form 2
10360741 10.1016/s0960-894x(99)00192-4 Glycogen phosphorylase, liver form 2
10360741 10.1016/s0960-894x(99)00192-4 Glycogen phosphorylase, muscle form 2
18793852 10.1016/j.bmcl.2008.08.052 Glycogen phosphorylase, muscle form 1
19781947 10.1016/j.bmc.2009.08.060 Glycogen phosphorylase, muscle form 1
22325154 10.1016/j.bmc.2011.12.059 Glycogen phosphorylase, muscle form 1
26708111 10.1016/j.ejmech.2015.12.004 Glycogen phosphorylase, muscle form 1
26713107 10.1021/acsmedchemlett.5b00361 Glycogen phosphorylase, liver form 1
31251604 10.1021/acs.jmedchem.9b00356 Unchecked 1

Data from ChEMBL 36 via Core Engine