Compound Detail

CHEMBL1822494

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Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN(C)C)cc3)nn3cccc23)n[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1822494
Phase	Preclinical
Structure Type	MOL
InChI Key	GFWYLCYLWSMJSC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.5

MW (Da)

3.16

ALogP

HBA

HBD

103.2

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 8.3

IC50 2 meas. best 6.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase C CHEMBL3935	Kd	8.3	8.3	5.0	1
Aurora kinase B CHEMBL2185	Kd	8.1	8.1	8.0	1
Aurora kinase A CHEMBL4722	Kd	7.51	7.51	31.0	1
Aurora kinase B CHEMBL2185	IC50	6.53	6.53	293.0	1
HCT-116 CHEMBL394	IC50	6.43	6.43	370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase C	Kd	=	5.0	nM	8.3	Binding affinity to Aurora C kinase catalytic domain by competitive binding assa...	21802948
Aurora kinase B	Kd	=	8.0	nM	8.1	Binding affinity to Aurora B kinase catalytic domain by competitive binding assa...	21802948
Aurora kinase A	Kd	=	31.0	nM	7.51	Binding affinity to Aurora A kinase catalytic domain by competitive binding assa...	21802948
Aurora kinase B	IC50	=	293.0	nM	6.53	Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylatio...	21802948
HCT-116	IC50	=	370.0	nM	6.43	Antiproliferative activity against human HCT116 cells	21802948

PubMed	DOI	Target Context	# Activities
21802948	10.1016/j.bmcl.2011.07.027	Aurora kinase B	2
21802948	10.1016/j.bmcl.2011.07.027	HCT-116	1
21802948	10.1016/j.bmcl.2011.07.027	Aurora kinase C	1
21802948	10.1016/j.bmcl.2011.07.027	Aurora kinase A	1

Data from ChEMBL 36 via Core Engine