Compound Detail

CHEMBL4209443

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CCc1cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4209443
Phase	Preclinical
Structure Type	MOL
InChI Key	UQLHGTDYVJSPSF-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.6

MW (Da)

4.54

ALogP

HBA

HBD

75.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.04

EC50 1 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	IC50	9.04	9.04	0.9	1
Unchecked CHEMBL612545	IC50	9.04	9.04	0.9	1
Unchecked CHEMBL612545	EC50	7.22	7.22	59.7	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.48	5.48	3280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calcium/calmodulin-dependent protein kinase type II subunit delta	IC50	=	0.92	nM	9.04	Inhibition of recombinant human full length His-tagged CaMK2delta expressed in b...	29254643
Unchecked	IC50	=	0.92	nM	9.04	CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ...	-
Unchecked	EC50	=	59.7	nM	7.22	CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3280.0	nM	5.48	Inhibition of human ERG	29254643

PubMed	DOI	Target Context	# Activities
29254643	10.1016/j.bmcl.2017.10.040	Unchecked	2
29254643	10.1016/j.bmcl.2017.10.040	Calcium/calmodulin-dependent protein kinase type II subunit delta	1
29254643	10.1016/j.bmcl.2017.10.040	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine