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Compound Detail

CHEMBL594972

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OC[C@H]1O[C@@]2(CC(c3ccccc3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O

Basic Information

ChEMBL ID CHEMBL594972
Phase Preclinical
Structure Type MOL
InChI Key YLTDNVVQKRHCJP-RKQHYHRCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
-1.02
ALogP
7
HBA
4
HBD
111.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H17NO6
MW 295.29
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.51

Activity Summary

Ki 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen phosphorylase, muscle form
CHEMBL4696
Ki 4.71 4.71 19600.0 1
Unchecked
CHEMBL612545
Ki 4.71 4.71 19600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
19781947 10.1016/j.bmc.2009.08.060 Glycogen phosphorylase, muscle form 1
31251604 10.1021/acs.jmedchem.9b00356 Unchecked 1

Data from ChEMBL 36 via Core Engine