Compound Detail

CHEMBL1094810

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3[N+](=O)[O-])ncc1CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1094810
Phase	Preclinical
Structure Type	MOL
InChI Key	GXNUDSNBBQOPIA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.4

MW (Da)

1.73

ALogP

HBA

HBD

141.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	6.68	6.68	209.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	6.31	6.31	488.0	1
A2780 CHEMBL614004	IC50	5.46	5.46	3490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin A	IC50	=	209.0	nM	6.68	Inhibition of CDK2/Cyclin A assessed as [33P]gamma-ATP incorporation into substr...	20397705
Serine/threonine-protein kinase PLK1	IC50	=	488.0	nM	6.31	Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamm...	20397705
A2780	IC50	=	3490.0	nM	5.46	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	A2780	1
20397705	10.1021/jm901713n	Aurora kinase A	1

Data from ChEMBL 36 via Core Engine