Compound Detail

CHEMBL560158

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CC(=O)Nc1ccc(Sc2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL560158
Phase	Preclinical
Structure Type	MOL
InChI Key	WHSOGGOFMJGWDM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

4.21

ALogP

HBA

HBD

95.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.62

IC50 1 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase A CHEMBL4722	Ki	7.62	7.62	24.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.56	6.56	277.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.22	6.22	605.0	1
COLO 205 CHEMBL614561	IC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	Ki	=	24.0	nM	7.62	Inhibition of Aurora-A by coupled assay	19447622
Proto-oncogene tyrosine-protein kinase Src	Ki	=	277.0	nM	6.56	Inhibition of Src	19447622
Glycogen synthase kinase-3 beta	Ki	=	605.0	nM	6.22	Inhibition of GSK3-beta	19447622
COLO 205	IC50	=	2200.0	nM	5.66	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