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Compound Detail

CHEMBL4085164

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Cc1c[nH]c(-c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(Cl)cc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085164
Phase Preclinical
Structure Type MOL
InChI Key ZRYZAYKKZCMFCW-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

485.3
MW (Da)
4.98
ALogP
8
HBA
3
HBD
134.6
PSA (Ų)
0.18
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18Cl2N8O2
MW 485.34
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.62

Activity Summary

EC50 1 meas. best 6.54
IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 EC50 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8.0 nM 8.1 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 290.0 nM 6.54 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