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Compound Detail

CHEMBL4078591

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N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-n2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078591
Phase Preclinical
Structure Type MOL
InChI Key UFIAZMCLHKWWFF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
3.03
ALogP
10
HBA
2
HBD
147.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N9O2
MW 427.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.06

Activity Summary

EC50 1 meas. best 5.89
IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11.0 nM 7.96 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 1300.0 nM 5.89 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