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Compound Detail

CHEMBL4072146

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Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])c(N)n3)ncc2-c2ncc[nH]2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072146
Phase Preclinical
Structure Type MOL
InChI Key FGVILCQYWLAQJY-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

510.4
MW (Da)
4.01
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 C21H20BrN9O2
MW 510.36
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.37

Activity Summary

EC50 1 meas. best 7.3
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 EC50 7.3 7.3 50.0 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 = 4.0 nM 8.4 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 50.0 nM 7.3 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