Compound Detail

CHEMBL209786

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O=C1NC(=O)c2c1c(-c1ccccc1[N+](=O)[O-])cc1[nH]c3ccc(O)cc3c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL209786
Phase	Preclinical
Structure Type	MOL
InChI Key	ZICPUCCVCNBZJC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.3

MW (Da)

3.49

ALogP

HBA

HBD

125.3

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Wee1-like protein kinase CHEMBL5491	IC50	7.33	7.33	46.8	3
Unchecked CHEMBL612545	IC50	7.33	7.33	47.0	2
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Wee1-like protein kinase	IC50	=	47.0	nM	7.33	Inhibition of human Wee1 in presence of 9.5 uM ATP	16884302
Unchecked	IC50	=	47.0	nM	7.33	Inhibition of human Wee1 (215-647) expressed in baculovirus	17698256
Unchecked	IC50	=	46.99	nM	7.33	Inhibition of human Wee1 (215-647) expressed in baculovirus	17698256
Wee1-like protein kinase	IC50	=	46.77	nM	7.33	Inhibition of human Wee1	18976834
Wee1-like protein kinase	IC50	=	47.0	nM	7.33	Inhibition of human Wee1	18976834
Serine/threonine-protein kinase Chk1	IC50	=	4000.0	nM	5.4	Inhibition at human Chk1 in presence of 4 uM ATP	16884302

PubMed	DOI	Target Context	# Activities
17698256	10.1016/j.ejmech.2007.06.021	Unchecked	2
18976834	10.1016/j.ejmech.2008.09.027	Wee1-like protein kinase	2
16884302	10.1021/jm0512591	Unchecked	1
16884302	10.1021/jm0512591	Serine/threonine-protein kinase Chk1	1
16884302	10.1021/jm0512591	Wee1-like protein kinase	1

Data from ChEMBL 36 via Core Engine