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Compound Detail

CHEMBL4102940

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CN(C)CCN(CCNc1ccc([N+](=O)[O-])cn1)c1ncc(-n2ccnc2)c(-c2ccc(Cl)cc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102940
Phase Preclinical
Structure Type MOL
InChI Key ORIFVZGZGQLGQN-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

542.4
MW (Da)
4.42
ALogP
10
HBA
1
HBD
118.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25Cl2N9O2
MW 542.43
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.90

Activity Summary

EC50 1 meas. best 6.46
IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.46 7.46 35.0 1
Unchecked
CHEMBL612545
 EC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35.0 nM 7.46 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 350.0 nM 6.46 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