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Compound Detail

CHEMBL4649593

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Nc1nc(NCCNc2ccc(N3CCN(CC(F)(F)F)CC3=O)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649593
Phase Preclinical
Structure Type MOL
InChI Key CKRZMRCKXFJZKA-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

599.4
MW (Da)
4.68
ALogP
9
HBA
3
HBD
142.6
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23Cl2F3N8O3
MW 599.40
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.49

Activity Summary

EC50 1 meas. best 5.75
IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 EC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 18.0 nM 7.75 Inhibition of GSK3 (unknown origin) using CREB peptide as substrate 31926786
Unchecked EC50 = 1800.0 nM 5.75 Inhibition of GSK3 in CHO cells expressing insulin receptor assessed as activati... 31926786

Literature References

PubMed DOI Target Context # Activities
31926786 10.1016/j.bmcl.2019.126930 Unchecked 2

Data from ChEMBL 36 via Core Engine