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Compound Detail

CHEMBL595439

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O=C1NC(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

Basic Information

ChEMBL ID CHEMBL595439
Phase Preclinical
Structure Type MOL
InChI Key QRXBDPYWCAAAAI-UXDJRKLDSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

248.2
MW (Da)
-4.00
ALogP
7
HBA
6
HBD
148.3
PSA (Ų)
0.26
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 C8H12N2O7
MW 248.19
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 1.97

Activity Summary

Ki 4 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen phosphorylase, muscle form
CHEMBL4696
Ki 4.54 4.54 28600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen phosphorylase, muscle form Ki = 28600.0 nM 4.54 Inhibition of rabbit muscle glycogen phosphorylase b 19781947

Literature References

PubMed DOI Target Context # Activities
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
31251604 10.1021/acs.jmedchem.9b00356 Unchecked 1

Data from ChEMBL 36 via Core Engine