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Compound Detail

CHEMBL4071127

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Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Br)cc3F)n2)ccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071127
Phase Preclinical
Structure Type MOL
InChI Key GPQYQEMCACEGKG-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

514.3
MW (Da)
3.84
ALogP
9
HBA
4
HBD
160.6
PSA (Ų)
0.16
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 C20H17BrFN9O2
MW 514.32
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.54

Activity Summary

EC50 1 meas. best 6.3
IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 EC50 6.3 6.3 500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Rattus norvegicus
T1/2 0.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 500.0 nM 6.3 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 Liver 2

Data from ChEMBL 36 via Core Engine