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Compound Detail

CHEMBL4086044

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CN1CCCC1CCN(CCNc1ccc([N+](=O)[O-])cn1)c1ncc(-n2ccnc2)c(-c2ccc(Cl)cc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086044
Phase Preclinical
Structure Type MOL
InChI Key NROQDQDUDAQCNP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

582.5
MW (Da)
5.34
ALogP
10
HBA
1
HBD
118.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29Cl2N9O2
MW 582.50
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.64

Activity Summary

EC50 1 meas. best 6.96
IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.57 7.57 27.0 1
Unchecked
CHEMBL612545
 EC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 27.0 nM 7.57 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 110.0 nM 6.96 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