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Compound Detail

CHEMBL4647324

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Nc1nc(NCCNc2ccc(N3CCCC3=O)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647324
Phase Preclinical
Structure Type MOL
InChI Key NFIVKUGIPMZMSU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

502.4
MW (Da)
4.59
ALogP
8
HBA
3
HBD
139.3
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 C22H21Cl2N7O3
MW 502.36
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.33

Activity Summary

EC50 1 meas. best 6.28
IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 EC50 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Inhibition of GSK3 (unknown origin) using CREB peptide as substrate 31926786
Unchecked EC50 = 530.0 nM 6.28 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