Compound Detail

CHEMBL5560125

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COc1cc(NS(=O)(=O)c2ccc3c(c2)c2ccc(O)cc2n3C)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5560125
Phase	Preclinical
Structure Type	MOL
InChI Key	FREFNYUICAKDRB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

3.86

ALogP

HBA

HBD

99.0

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MIA PaCa-2 CHEMBL614725	IC50	7.84	7.84	14.6	1
KB CHEMBL398	IC50	7.5	7.5	32.0	1
NCI-H460 CHEMBL396	IC50	7.46	7.46	34.6	1
MDA-MB-231 CHEMBL400	IC50	7.41	7.41	39.2	1
L02 CHEMBL4296457	IC50	7.37	7.37	43.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MIA PaCa-2	IC50	=	14.59	nM	7.84	Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ...	38781920
KB	IC50	=	31.96	nM	7.5	Antiproliferation activity against human KB cells measured after 72 hrs incubati...	38781920
NCI-H460	IC50	=	34.61	nM	7.46	Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in...	38781920
MDA-MB-231	IC50	=	39.25	nM	7.41	Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ...	38781920
L02	IC50	=	43.11	nM	7.37	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