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Compound Detail

CHEMBL4099541

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Nc1nc(NCCNc2ncc(N3CCCC3=O)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099541
Phase Preclinical
Structure Type MOL
InChI Key XYWDFYJFNZROOB-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

503.4
MW (Da)
3.99
ALogP
9
HBA
3
HBD
152.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20Cl2N8O3
MW 503.35
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.56

Activity Summary

EC50 1 meas. best 5.8
IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 EC50 5.8 5.8 1580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 1580.0 nM 5.8 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