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Compound Detail

CHEMBL4086973

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N#Cc1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086973
Phase Preclinical
Structure Type MOL
InChI Key HSOAVSUVIQZCSX-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.3
MW (Da)
4.43
ALogP
8
HBA
2
HBD
104.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16Cl2N8
MW 451.32
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.11

Activity Summary

EC50 1 meas. best 6.1
IC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.6 7.6 25.0 1
Unchecked
CHEMBL612545
 EC50 6.1 6.1 790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25.0 nM 7.6 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 790.0 nM 6.1 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