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Compound Detail

CHEMBL4639648

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CN1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2)C(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639648
Phase Preclinical
Structure Type MOL
InChI Key VXTQPCJFKWUKPN-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

497.0
MW (Da)
3.09
ALogP
9
HBA
3
HBD
142.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN8O3
MW 496.96
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.20

Activity Summary

EC50 1 meas. best 6.12
IC50 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.36 7.36 44.0 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 = 44.0 nM 7.36 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