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Compound Detail

CHEMBL4061876

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Nc1nc(NCCNc2ncc(-c3nc(C(F)(F)F)c[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061876
Phase Preclinical
Structure Type MOL
InChI Key ZAPATLYRBTZSSW-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

554.3
MW (Da)
5.27
ALogP
9
HBA
4
HBD
160.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16Cl2F3N9O2
MW 554.32
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.35

Activity Summary

EC50 1 meas. best 6.77
IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.47 7.47 34.0 1
Unchecked
CHEMBL612545
 EC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 34.0 nM 7.47 Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... 29016121
Unchecked EC50 = 170.0 nM 6.77 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