Compound Detail

CHEMBL549668

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CC(=O)N(C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL549668
Phase	Preclinical
Structure Type	MOL
InChI Key	AHFWDQSNXFITEU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

4.54

ALogP

HBA

HBD

86.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.77

IC50 1 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.77	7.77	17.0	1
Aurora kinase B CHEMBL2185	Ki	6.98	6.98	105.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.1	6.1	796.0	1
COLO 205 CHEMBL614561	IC50	5.24	5.24	5770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	Ki	=	17.0	nM	7.77	Inhibition of GSK3-beta	19447622
Aurora kinase B	Ki	=	105.0	nM	6.98	Inhibition of Aurora-B	19447622
Proto-oncogene tyrosine-protein kinase Src	Ki	=	796.0	nM	6.1	Inhibition of Src	19447622
COLO 205	IC50	=	5770.0	nM	5.24	Antiproliferative activity against human COLO205 cells by [3H]thymidine uptake a...	19447622

PubMed	DOI	Target Context	# Activities
19447622	10.1016/j.bmcl.2009.04.136	Aurora kinase A	1
19447622	10.1016/j.bmcl.2009.04.136	Aurora kinase B	1
19447622	10.1016/j.bmcl.2009.04.136	Proto-oncogene tyrosine-protein kinase Src	1
19447622	10.1016/j.bmcl.2009.04.136	Glycogen synthase kinase-3 beta	1
19447622	10.1016/j.bmcl.2009.04.136	COLO 205	1

Data from ChEMBL 36 via Core Engine