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Compound Detail

CHEMBL4078153

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O=[N+]([O-])c1ccc(NCCN(CCN2CCCCCC2)c2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078153
Phase Preclinical
Structure Type MOL
InChI Key MDWSBWZRMDSLJV-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

596.5
MW (Da)
5.73
ALogP
10
HBA
1
HBD
118.1
PSA (Ų)
0.17
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 C28H31Cl2N9O2
MW 596.52
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.90

Activity Summary

EC50 1 meas. best 6.96
IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.5 7.5 32.0 1
Unchecked
CHEMBL612545
 EC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 32.0 nM 7.5 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 110.0 nM 6.96 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