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Compound Detail

CHEMBL4635592

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CCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])c(N)n3)ccc2N2CCN(C)CC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635592
Phase Preclinical
Structure Type MOL
InChI Key FOHCCKKNZCKGCC-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
3.00
ALogP
9
HBA
3
HBD
142.6
PSA (Ų)
0.23
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N8O3
MW 490.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.09

Activity Summary

EC50 1 meas. best 6.54
IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.28 7.28 52.0 1
Unchecked
CHEMBL612545
 EC50 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 52.0 nM 7.28 Inhibition of GSK3 (unknown origin) using CREB peptide as substrate 31926786
Unchecked EC50 = 290.0 nM 6.54 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