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Compound Detail

CHEMBL4080593

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O=[N+]([O-])c1ccc(NCCNc2ncc(-n3cnnn3)c(-c3ccc(Cl)cc3Cl)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080593
Phase Preclinical
Structure Type MOL
InChI Key KUYFYYFYEUWGOU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

473.3
MW (Da)
3.25
ALogP
11
HBA
2
HBD
149.5
PSA (Ų)
0.22
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 C18H14Cl2N10O2
MW 473.28
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.38

Activity Summary

EC50 1 meas. best 6.55
IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.82 7.82 15.0 1
Unchecked
CHEMBL612545
 EC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15.0 nM 7.82 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 280.0 nM 6.55 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