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Compound Detail

CHEMBL4643626

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CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccccc2C(F)(F)F)C(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643626
Phase Preclinical
Structure Type MOL
InChI Key ZIPCQCXAWKVYPQ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

530.5
MW (Da)
3.46
ALogP
9
HBA
3
HBD
142.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F3N8O3
MW 530.51
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.15

Activity Summary

EC50 1 meas. best 6.12
IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.24 7.24 57.0 1
Unchecked
CHEMBL612545
 EC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 57.0 nM 7.24 Inhibition of GSK3 (unknown origin) using CREB peptide as substrate 31926786
Unchecked EC50 = 760.0 nM 6.12 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