Compound Detail

CHEMBL4875570

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C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(C)(C)O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4875570
Phase	Preclinical
Structure Type	MOL
InChI Key	JZNQZUXXRGOTBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

2.78

ALogP

HBA

HBD

109.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Wee1-like protein kinase CHEMBL5491	IC50	8.62	8.62	2.4	2
NCI-H23 CHEMBL614997	IC50	6.98	6.98	105.0	1

Parameter	Value	Units	Species
AUC	91.51	ng.hr.mL-1	Mus musculus
AUC	1326.87	ng.hr.mL-1	Mus musculus
CL	170.0	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Wee1-like protein kinase	IC50	=	2.4	nM	8.62	Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin)...	34423975
Wee1-like protein kinase	IC50	=	2.4	nM	8.62	LanthaScreen TR-FRET Assay: IC50 values of compounds against WEE1 kinase enzyme ...	-
NCI-H23	IC50	=	105.0	nM	6.98	Antiproliferative activity against human NCI-H23 cells assessed as reduction in ...	34423975

PubMed	DOI	Target Context	# Activities
34423975	10.1021/acs.jmedchem.1c01121	ADMET	3
34423975	10.1021/acs.jmedchem.1c01121	Wee1-like protein kinase	1
34423975	10.1021/acs.jmedchem.1c01121	NCI-H23	1
34423975	10.1021/acs.jmedchem.1c01121	No relevant target	1

Data from ChEMBL 36 via Core Engine