Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4072386

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072386
Phase Preclinical
Structure Type MOL
InChI Key BVKXXBXPKLKPBC-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
3.44
ALogP
9
HBA
4
HBD
157.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16Cl2N8O2
MW 435.28
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

EC50 1 meas. best 6.54
IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 EC50 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 290.0 nM 6.54 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
29016121 10.1021/acs.jmedchem.7b00922 Mus musculus 1
29016121 10.1021/acs.jmedchem.7b00922 Plasma 1

Data from ChEMBL 36 via Core Engine