Compound Detail

CHEMBL4442650

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4442650
Phase	Preclinical
Structure Type	MOL
InChI Key	BYKZHQQWAMITQK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

3.50

ALogP

HBA

HBD

68.9

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.85	7.85	14.0	1
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	IC50	5.7	5.7	1980.0	1
Glutaminyl-peptide cyclotransferase CHEMBL4508	IC50	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	IC50	=	14.0	nM	7.85	Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intens...	36638710
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	1980.0	nM	5.7	Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed...	30600148
Glutaminyl-peptide cyclotransferase	IC50	=	2800.0	nM	5.55	Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H...	36638710

PubMed	DOI	Target Context	# Activities
30600148	10.1016/j.bmc.2018.12.029	Isocitrate dehydrogenase [NADP] cytoplasmic	1
36638710	10.1016/j.ejmech.2023.115089	Glycogen synthase kinase-3 beta	1
36638710	10.1016/j.ejmech.2023.115089	Glutaminyl-peptide cyclotransferase	1

Data from ChEMBL 36 via Core Engine