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Compound Detail

CHEMBL4097117

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Nc1nc(NCCNc2ncc(NC(=O)NCCN3CCOCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097117
Phase Preclinical
Structure Type MOL
InChI Key BBRGFXNJEYPBJR-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

591.5
MW (Da)
3.31
ALogP
11
HBA
5
HBD
185.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28Cl2N10O4
MW 591.46
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.95

Activity Summary

EC50 1 meas. best 5.52
IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.8 7.8 16.0 1
Unchecked
CHEMBL612545
 EC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16.0 nM 7.8 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 3000.0 nM 5.52 Inhibition of GSK3 expressed in in CHO-IR cells expressing human insulin recepto... 29016121

Literature References

PubMed DOI Target Context # Activities
29016121 10.1021/acs.jmedchem.7b00922 Unchecked 2

Data from ChEMBL 36 via Core Engine