Compound Detail

CHEMBL1095448

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COc1cccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1095448
Phase	Preclinical
Structure Type	MOL
InChI Key	WPIFRGDKXSWKPX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.4

MW (Da)

1.83

ALogP

HBA

HBD

108.0

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	8.3	8.3	5.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	6.87	6.87	135.0	1
Aurora kinase A CHEMBL4722	IC50	6.8	6.8	158.0	1
A2780 CHEMBL614004	IC50	5.98	5.98	1050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin A	IC50	=	5.0	nM	8.3	Inhibition of CDK2/Cyclin A assessed as [33P]gamma-ATP incorporation into substr...	20397705
Serine/threonine-protein kinase PLK1	IC50	=	135.0	nM	6.87	Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamm...	20397705
Aurora kinase A	IC50	=	158.0	nM	6.8	Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate a...	20397705
A2780	IC50	=	1050.0	nM	5.98	Antiproliferative activity against human A2780 cells assessed as intracellular A...	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	Serine/threonine-protein kinase PLK1	1
20397705	10.1021/jm901713n	Aurora kinase A	1
20397705	10.1021/jm901713n	A2780	1

Data from ChEMBL 36 via Core Engine