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Compound Detail

CHEMBL3351140

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O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3351140
Phase Preclinical
Structure Type MOL
InChI Key SPYSOSUFGSNSMY-HMUNZLOLSA-N
3
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
-1.78
ALogP
6
HBA
5
HBD
119.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17NO6
MW 283.28
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.79

Activity Summary

Ki 16 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen phosphorylase, brain form
CHEMBL3856
 Ki 4.1 4.0925 79432.8 4
Glycogen phosphorylase, muscle form
CHEMBL4696
 Ki 4.09 4.09 81000.0 7
Unchecked
CHEMBL612545
 Ki 4.09 4.09 80909.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen phosphorylase, brain form Ki = 79432.82 nM 4.1 Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b 12213058
Glycogen phosphorylase, brain form Ki = 81000.0 nM 4.09 Inhibitory activity against muscle Glycogen Phosphorylase b 11495595
Glycogen phosphorylase, brain form Ki = 81000.0 nM 4.09 Inhibitory binding constant against glycogen phosphorylase B 15163189
Glycogen phosphorylase, brain form Ki = 81000.0 nM 4.09 Inhibition of rabbit glycogen phosphorylase B enzyme 9154968
Unchecked Ki = 81000.0 nM 4.09 The compound was evaluated for the inhibition of glycogen phosphorylase 10377222
Unchecked Ki = 80909.59 nM 4.09 Inhibitory activity against glycogen phosphorylase, activity expressed as -logKi 12502357
Glycogen phosphorylase, muscle form Ki = 81000.0 nM 4.09 Inhibition of rabbit muscle glycogen phosphorylase b 18793852
Glycogen phosphorylase, muscle form Ki = 81000.0 nM 4.09 Inhibition of rabbit muscle glycogen phosphorylase b 19450985
Glycogen phosphorylase, muscle form Ki = 81000.0 nM 4.09 Inhibition of rabbit skeletal muscle glycogen phosphorylase b 20080412
Glycogen phosphorylase, muscle form Ki = 81000.0 nM 4.09 Inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosp... 22325154
Glycogen phosphorylase, muscle form Ki = 81000.0 nM 4.09 Competitive inhibition of rabbit muscle glycogen phosphorylase b 24900719
Glycogen phosphorylase, muscle form Ki = 81000.0 nM 4.09 Inhibition of rabbit skeletal muscle glycogen phosphorylase b by Lineweaver-Burk... 23938052
Unchecked Ki = 81000.0 nM 4.09 Inhibition of glycogen phosphorylase b (unknown origin) -
Glycogen phosphorylase, muscle form Ki = 81000.0 nM 4.09 Inhibition of rabbit muscle glycogen phosphorylase b 24608000

Literature References

PubMed DOI Target Context # Activities
11495595 10.1021/jm010892t Glycogen phosphorylase, brain form 2
20080412 10.1016/j.bmc.2009.12.043 Glycogen phosphorylase, muscle form 2
9406599 10.1021/jm970273d Glycogen phosphorylase, muscle form 1
15163189 10.1021/jm030586a Glycogen phosphorylase, brain form 1
9154968 10.1021/jm9608016 Glycogen phosphorylase, brain form 1
10377222 10.1021/jm980515p Unchecked 1
12213058 10.1021/jm020808p Glycogen phosphorylase, brain form 1
12502357 10.1021/jm011051p Unchecked 1
18793852 10.1016/j.bmcl.2008.08.052 Glycogen phosphorylase, muscle form 1
19450985 10.1016/j.bmc.2009.04.036 Glycogen phosphorylase, muscle form 1
22325154 10.1016/j.bmc.2011.12.059 Glycogen phosphorylase, muscle form 1
24900719 10.1021/ml4001529 Glycogen phosphorylase, muscle form 1
23938052 10.1016/j.bmc.2013.07.024 Glycogen phosphorylase, muscle form 1
- 10.1007/s00044-013-0812-0 Unchecked 1
24608000 10.1016/j.ejmech.2014.02.041 Glycogen phosphorylase, muscle form 1

Data from ChEMBL 36 via Core Engine