Compound Detail

CHEMBL3355528

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CN1CCc2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3355528
Phase	Preclinical
Structure Type	MOL
InChI Key	PFAIKAPJSZVPTC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.9

MW (Da)

3.81

ALogP

HBA

HBD

80.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.66

Ki 1 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Wee1-like protein kinase CHEMBL5491	Ki	8.8	8.8	1.6	1
Wee1-like protein kinase CHEMBL5491	EC50	6.66	6.66	220.0	1
NCI-H1299 CHEMBL612255	EC50	6.11	6.11	770.0	1

Parameter	Value	Units	Species
AUC	2381.24	ng.hr.mL-1	Mus musculus
CL	36.67	mL.min-1.kg-1	Mus musculus
F	52.0	%	Mus musculus
T1/2	1.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Wee1-like protein kinase	Ki	=	1.6	nM	8.8	Inhibition of GST-tagged human Wee1	25589931
Wee1-like protein kinase	EC50	=	220.0	nM	6.66	Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation o...	25589931
NCI-H1299	EC50	=	770.0	nM	6.11	Cytotoxicity against human NCI-H1299 cells assessed as cell viability after 72 h...	25589931

PubMed	DOI	Target Context	# Activities
25589931	10.1021/ml5002745	Mus musculus	4
25589931	10.1021/ml5002745	Wee1-like protein kinase	2
25589931	10.1021/ml5002745	NCI-H1299	1

Data from ChEMBL 36 via Core Engine