Compound Detail

CHEMBL5563820

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COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)c2ccc(O)cc2n3C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5563820
Phase	Preclinical
Structure Type	MOL
InChI Key	YXPRBUDQFCZLRV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

3.86

ALogP

HBA

HBD

89.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 9.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MIA PaCa-2 CHEMBL614725	IC50	9.07	9.07	0.8	1
MDA-MB-231 CHEMBL400	IC50	9.03	9.03	0.9	1
NCI-H460 CHEMBL396	IC50	7.9	7.9	12.5	1
KB CHEMBL398	IC50	7.76	7.76	17.5	1
L02 CHEMBL4296457	IC50	7.34	7.34	45.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MIA PaCa-2	IC50	=	0.85	nM	9.07	Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ...	38781920
MDA-MB-231	IC50	=	0.93	nM	9.03	Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ...	38781920
NCI-H460	IC50	=	12.46	nM	7.9	Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in...	38781920
KB	IC50	=	17.48	nM	7.76	Antiproliferation activity against human KB cells measured after 72 hrs incubati...	38781920
L02	IC50	=	45.61	nM	7.34	Antiproliferation activity against human L02 cells measured after 72 hrs incubat...	38781920

PubMed	DOI	Target Context	# Activities
38781920	10.1016/j.ejmech.2024.116509	MDA-MB-231	1
38781920	10.1016/j.ejmech.2024.116509	MIA PaCa-2	1
38781920	10.1016/j.ejmech.2024.116509	NCI-H460	1
38781920	10.1016/j.ejmech.2024.116509	KB	1
38781920	10.1016/j.ejmech.2024.116509	L02	1

Data from ChEMBL 36 via Core Engine