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Compound Detail

CHEMBL4094465

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Nc1nc(NCCNc2ncc(-c3nc(-c4ccccc4)c[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094465
Phase Preclinical
Structure Type MOL
InChI Key KSHCMHWSWPORPN-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

562.4
MW (Da)
5.92
ALogP
9
HBA
4
HBD
160.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21Cl2N9O2
MW 562.42
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.27

Activity Summary

EC50 1 meas. best 6.89
IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 EC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 130.0 nM 6.89 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

Data from ChEMBL 36 via Core Engine