Compound Detail

CHEMBL3355518

Enter ChEMBL ID:

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

CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3355518
Phase	Preclinical
Structure Type	MOL
InChI Key	IICGNJDSNUEEHR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.0

MW (Da)

3.58

ALogP

HBA

HBD

83.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.43

Ki 1 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Wee1-like protein kinase CHEMBL5491	Ki	8.64	8.64	2.3	1
Wee1-like protein kinase CHEMBL5491	EC50	6.43	6.43	370.0	1
NCI-H1299 CHEMBL612255	EC50	6.0	6.0	1000.0	1

Parameter	Value	Units	Species
AUC	4090.55	ng.hr.mL-1	Mus musculus
CL	30.0	mL.min-1.kg-1	Mus musculus
F	72.0	%	Mus musculus
T1/2	1.9	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Wee1-like protein kinase	Ki	=	2.3	nM	8.64	Inhibition of GST-tagged human Wee1	25589931
Wee1-like protein kinase	EC50	=	370.0	nM	6.43	Inhibition of human Weel1 in human NCI-H1299 cells assessed as phosphorylation o...	25589931
NCI-H1299	EC50	=	1000.0	nM	6.0	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