Compound Detail

CHEMBL5567831

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5567831
Phase	Preclinical
Structure Type	MOL
InChI Key	DTUUJHGSNDSGFG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.5

MW (Da)

3.73

ALogP

HBA

HBD

95.6

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L02 CHEMBL4296457	IC50	7.93	7.93	11.6	1
KB CHEMBL398	IC50	7.74	7.74	18.3	1
MDA-MB-231 CHEMBL400	IC50	7.72	7.72	18.9	1
MIA PaCa-2 CHEMBL614725	IC50	7.7	7.7	19.9	1
NCI-H460 CHEMBL396	IC50	7.59	7.59	25.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L02	IC50	=	11.63	nM	7.93	Antiproliferation activity against human L02 cells measured after 72 hrs incubat...	38781920
KB	IC50	=	18.34	nM	7.74	Antiproliferation activity against human KB cells measured after 72 hrs incubati...	38781920
MDA-MB-231	IC50	=	18.9	nM	7.72	Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ...	38781920
MIA PaCa-2	IC50	=	19.9	nM	7.7	Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ...	38781920
NCI-H460	IC50	=	25.46	nM	7.59	Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in...	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