Compound Detail

CHEMBL401776

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CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)NC3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL401776
Phase	Preclinical
Structure Type	MOL
InChI Key	JAAWGUUOBQPIMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.0

MW (Da)

4.03

ALogP

HBA

HBD

104.0

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Wee1-like protein kinase CHEMBL5491	IC50	7.75	7.75	18.0	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	6.87	6.87	134.0	1
Cyclin-dependent kinase 1 CHEMBL308	IC50	6.6	6.6	250.0	1
HT-29 CHEMBL384	IC50	6.12	6.12	750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Wee1-like protein kinase	IC50	=	18.0	nM	7.75	Inhibition of human Wee1	18191399
Serine/threonine-protein kinase Chk1	IC50	=	134.0	nM	6.87	Inhibition of Chk1	18191399
Cyclin-dependent kinase 1	IC50	=	250.0	nM	6.6	Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western bl...	18191399
HT-29	IC50	=	750.0	nM	6.12	Inhibition of human Cdc2/cyclin B-mediated histone H1 kinase phosphorylation in ...	18191399

PubMed	DOI	Target Context	# Activities
18191399	10.1016/j.bmcl.2007.12.046	HT-29	2
18191399	10.1016/j.bmcl.2007.12.046	Wee1-like protein kinase	1
18191399	10.1016/j.bmcl.2007.12.046	Serine/threonine-protein kinase Chk1	1
18191399	10.1016/j.bmcl.2007.12.046	No relevant target	1
18191399	10.1016/j.bmcl.2007.12.046	Cyclin-dependent kinase 1	1

Data from ChEMBL 36 via Core Engine