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Compound Detail

CHEMBL4637210

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C[C@@H](CNc1ccc([N+](=O)[O-])c(N)n1)Nc1ccc(N2CCN(C)CC2=O)c(-c2ccc(Cl)cc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637210
Phase Preclinical
Structure Type MOL
InChI Key ISPOAZWLZIWRHE-AWEZNQCLSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

545.4
MW (Da)
4.13
ALogP
9
HBA
3
HBD
142.6
PSA (Ų)
0.28
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 C24H26Cl2N8O3
MW 545.43
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.26

Activity Summary

EC50 1 meas. best 6.51
IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.44 7.44 36.0 1
Unchecked
CHEMBL612545
 EC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 36.0 nM 7.44 Inhibition of GSK3 (unknown origin) using CREB peptide as substrate 31926786
Unchecked EC50 = 310.0 nM 6.51 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