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Compound Detail

CHEMBL4101752

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CN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101752
Phase Preclinical
Structure Type MOL
InChI Key PLXJHPMGCPMRGM-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

518.4
MW (Da)
3.61
ALogP
10
HBA
3
HBD
138.4
PSA (Ų)
0.23
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 C22H25Cl2N9O2
MW 518.41
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.54

Activity Summary

EC50 1 meas. best 7.3
IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 EC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 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 Mus musculus 1
29016121 10.1021/acs.jmedchem.7b00922 Plasma 1

Data from ChEMBL 36 via Core Engine