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Compound Detail

CHEMBL134152

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O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1

Basic Information

ChEMBL ID CHEMBL134152
Phase Preclinical
Structure Type MOL
InChI Key UDESZXCXPFWRNB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.8
MW (Da)
4.18
ALogP
5
HBA
3
HBD
125.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13ClN2O6
MW 412.79
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.23

Activity Summary

IC50 4 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen phosphorylase, liver form
CHEMBL3008
IC50 7.85 7.85 14.0 1
Glycogen phosphorylase, liver form
CHEMBL3239
IC50 7.8 7.8 16.0 1
Glycogen phosphorylase, liver form
CHEMBL2568
IC50 7.77 7.77 17.0 1
Glycogen phosphorylase, muscle form
CHEMBL3526
IC50 6.74 6.74 181.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
14592521 10.1016/j.bmcl.2003.08.046 Glycogen phosphorylase, liver form 3
14592521 10.1016/j.bmcl.2003.08.046 Glycogen phosphorylase, muscle form 2

Data from ChEMBL 36 via Core Engine