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Compound Detail

CHEMBL4064514

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O=[N+]([O-])c1ccc(NCCN(CCN2CCOCC2)c2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064514
Phase Preclinical
Structure Type MOL
InChI Key JKAMOVSVNGVYJI-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

584.5
MW (Da)
4.19
ALogP
11
HBA
1
HBD
127.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27Cl2N9O3
MW 584.47
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -2.06

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