Compound Detail

CHEMBL1097429

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Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(C(F)(F)F)cc3)ncc1CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1097429
Phase	Preclinical
Structure Type	MOL
InChI Key	HJKBVLZABNNRFO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

2.84

ALogP

HBA

HBD

98.7

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	8.52	8.52	3.0	1
A2780 CHEMBL614004	IC50	6.6	6.6	250.0	1
Aurora kinase A CHEMBL4722	IC50	6.57	6.57	270.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	6.06	6.06	872.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin A	IC50	=	3.0	nM	8.52	Inhibition of CDK2/Cyclin A assessed as [33P]gamma-ATP incorporation into substr...	20397705
A2780	IC50	=	250.0	nM	6.6	Antiproliferative activity against human A2780 cells assessed as intracellular A...	20397705
Aurora kinase A	IC50	=	270.0	nM	6.57	Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate a...	20397705
Serine/threonine-protein kinase PLK1	IC50	=	872.0	nM	6.06	Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamm...	20397705

PubMed	DOI	Target Context	# Activities
20397705	10.1021/jm901713n	Unchecked	2
20397705	10.1021/jm901713n	Cyclin-dependent kinase 2/cyclin A	1
20397705	10.1021/jm901713n	A2780	1
20397705	10.1021/jm901713n	Aurora kinase A	1
20397705	10.1021/jm901713n	Serine/threonine-protein kinase PLK1	1

Data from ChEMBL 36 via Core Engine