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Compound Detail

CHEMBL4636986

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

Basic Information

ChEMBL ID CHEMBL4636986
Phase Preclinical
Structure Type MOL
InChI Key IJSXKRMRQYZNBD-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

535.4
MW (Da)
2.99
ALogP
10
HBA
6
HBD
180.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24Cl2N8O4
MW 535.39
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.25

Activity Summary

EC50 1 meas. best 5.8
IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 EC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.0 nM 7.92 Inhibition of GSK3 (unknown origin) using CREB peptide as substrate 31926786
Unchecked EC50 = 1600.0 nM 5.8 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