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Compound Detail

CHEMBL4644060

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CC(=O)N1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644060
Phase Preclinical
Structure Type MOL
InChI Key LCPNQTXAURNLBS-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

559.4
MW (Da)
3.66
ALogP
9
HBA
3
HBD
159.6
PSA (Ų)
0.21
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 C24H24Cl2N8O4
MW 559.41
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.37

Activity Summary

EC50 1 meas. best 5.85
IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.89 7.89 13.0 1
Unchecked
CHEMBL612545
 EC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 13.0 nM 7.89 Inhibition of GSK3 (unknown origin) using CREB peptide as substrate 31926786
Unchecked EC50 = 1400.0 nM 5.85 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