Compound Detail

CHEMBL1822491

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Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CC4)cc3)nn3cccc23)n[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1822491
Phase	Preclinical
Structure Type	MOL
InChI Key	FIAJCYVGOYDLFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

3.35

ALogP

HBA

HBD

112.0

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 8.22

IC50 2 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase C CHEMBL3935	Kd	8.22	8.22	6.0	1
Aurora kinase A CHEMBL4722	Kd	7.5	7.5	32.0	1
Aurora kinase B CHEMBL2185	Kd	7.39	7.39	41.0	1
Aurora kinase B CHEMBL2185	IC50	6.54	6.54	288.0	1
HCT-116 CHEMBL394	IC50	6.44	6.44	364.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase C	Kd	=	6.0	nM	8.22	Binding affinity to Aurora C kinase catalytic domain by competitive binding assa...	21802948
Aurora kinase A	Kd	=	32.0	nM	7.5	Binding affinity to Aurora A kinase catalytic domain by competitive binding assa...	21802948
Aurora kinase B	Kd	=	41.0	nM	7.39	Binding affinity to Aurora B kinase catalytic domain by competitive binding assa...	21802948
Aurora kinase B	IC50	=	288.0	nM	6.54	Inhibition of Aurora B kinase assessed as reduction in histone H3 phosphorylatio...	21802948
HCT-116	IC50	=	364.0	nM	6.44	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