Compound Detail

CHEMBL465738

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CCOC(=O)c1cc2c(c3c1[nH]c1ccccc13)C(=O)N(CO)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL465738
Phase	Preclinical
Structure Type	MOL
InChI Key	WNGIYAAKRIWPKZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.3

MW (Da)

2.04

ALogP

HBA

HBD

99.7

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	6.68	6.68	210.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.54	5.54	2900.0	1
HT-29 CHEMBL384	IC50	5.41	5.41	3900.0	1
L1210 CHEMBL386	IC50	5.26	5.26	5500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	210.0	nM	6.68	Inhibition of human Chk1	17502122
NON-PROTEIN TARGET	IC50	=	2900.0	nM	5.54	Antiproliferative activity against human HCT16 cells microculture tetrazolium as...	17502122
HT-29	IC50	=	3900.0	nM	5.41	Antiproliferative activity against human HT29 cells microculture tetrazolium ass...	17502122
L1210	IC50	=	5500.0	nM	5.26	Antiproliferative activity against mouse L1210 cells by microculture tetrazolium...	17502122

PubMed	DOI	Target Context	# Activities
17502122	10.1016/j.ejmech.2007.03.026	Serine/threonine-protein kinase Chk1	2
17502122	10.1016/j.ejmech.2007.03.026	L1210	1
17502122	10.1016/j.ejmech.2007.03.026	NON-PROTEIN TARGET	1
17502122	10.1016/j.ejmech.2007.03.026	HT-29	1
17502122	10.1016/j.ejmech.2007.03.026	Proto-oncogene tyrosine-protein kinase Src	1

Data from ChEMBL 36 via Core Engine