Compound Detail

CHEMBL5190462

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CNc1nc(C(=O)c2cc(OC)c(OC)c(OC)c2)c2sccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5190462
Phase	Preclinical
Structure Type	MOL
InChI Key	IRMWAZINGQJWEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

2.99

ALogP

HBA

HBD

82.6

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	7.5	7.5	32.0	1
A549 CHEMBL392	IC50	7.35	7.35	45.0	1
HeLa CHEMBL399	IC50	7.24	7.24	58.0	1
HCT-116 CHEMBL394	IC50	6.94	6.94	114.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	32.0	nM	7.5	Antiproliferative activity against human HL-60 cells assessed as reduction in ce...	35635956
A549	IC50	=	45.0	nM	7.35	Antiproliferative activity against human A549 cells assessed as reduction in cel...	35635956
HeLa	IC50	=	58.0	nM	7.24	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	35635956
HCT-116	IC50	=	114.0	nM	6.94	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	35635956

PubMed	DOI	Target Context	# Activities
35635956	10.1016/j.ejmech.2022.114466	HL-60	1
35635956	10.1016/j.ejmech.2022.114466	HCT-116	1
35635956	10.1016/j.ejmech.2022.114466	A549	1
35635956	10.1016/j.ejmech.2022.114466	HeLa	1

Data from ChEMBL 36 via Core Engine