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Compound Detail

CHEMBL4102872

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N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-n2cncn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102872
Phase Preclinical
Structure Type MOL
InChI Key QZNCTUQFQFXPIP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
2.42
ALogP
11
HBA
2
HBD
160.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N10O2
MW 428.42
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.14

Activity Summary

EC50 1 meas. best 6.0
IC50 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.72 7.72 19.0 1
Unchecked
CHEMBL612545
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19.0 nM 7.72 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 1000.0 nM 6.0 Inhibition of GSK3 expressed in in CHO-IR cells expressing human insulin recepto... 29016121

Literature References

PubMed DOI Target Context # Activities
29016121 10.1021/acs.jmedchem.7b00922 Unchecked 2

Data from ChEMBL 36 via Core Engine