Compound Detail

CHEMBL2030391

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O=C(O)C1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2030391
Phase	Preclinical
Structure Type	MOL
InChI Key	XQEZXMGUDOPHOF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.2

MW (Da)

2.34

ALogP

HBA

HBD

99.4

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	IC50	7.89	7.89	13.0	1
Casein kinase II alpha/beta CHEMBL3038477	IC50	7.31	7.31	49.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	6.85	6.85	142.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	IC50	=	13.0	nM	7.89	Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by ...	22560567
Casein kinase II alpha/beta	IC50	=	49.0	nM	7.31	Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrat...	22560567
Serine/threonine-protein kinase pim-1	IC50	=	142.0	nM	6.85	Inhibition of N-terminus His-tagged human PIM1 expressed in Escherichia coli usi...	22560567

PubMed	DOI	Target Context	# Activities
22560567	10.1016/j.bmcl.2012.04.024	Cell division cycle 7-related protein kinase	2
22560567	10.1016/j.bmcl.2012.04.024	Casein kinase II alpha/beta	1
22560567	10.1016/j.bmcl.2012.04.024	Serine/threonine-protein kinase pim-1	1

Data from ChEMBL 36 via Core Engine