Compound Detail

CHEMBL4474647

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Cc1cc2nccn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4474647
Phase	Preclinical
Structure Type	MOL
InChI Key	KNEMNCXYOJXMIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.4

MW (Da)

2.18

ALogP

HBA

HBD

91.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	9.4	8.35	0.4	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.09	5.09	8100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	0.3981	nM	9.4	Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using...	31851518
DNA-dependent protein kinase catalytic subunit	IC50	=	50.12	nM	7.3	Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-in...	31851518
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	8100.0	nM	5.09	Inhibition of human ERG stably expressed in CHO cells at -90 mV holding potentia...	31851518

PubMed	DOI	Target Context	# Activities
31851518	10.1021/acs.jmedchem.9b01684	ADMET	3
31851518	10.1021/acs.jmedchem.9b01684	DNA-dependent protein kinase catalytic subunit	2
31851518	10.1021/acs.jmedchem.9b01684	No relevant target	2
31851518	10.1021/acs.jmedchem.9b01684	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine