Compound Detail

CHEMBL5565427

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(NS(=O)(=O)c2ccc3c(c2)c2ccc(N)cc2n3C)c(OC)cc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5565427
Phase	Preclinical
Structure Type	MOL
InChI Key	QWLCCMNVZAWJKG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

3.31

ALogP

HBA

HBD

121.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L02 CHEMBL4296457	IC50	7.51	7.51	30.9	1
MIA PaCa-2 CHEMBL614725	IC50	7.48	7.48	33.2	1
NCI-H460 CHEMBL396	IC50	7.12	7.12	76.3	1
KB CHEMBL398	IC50	7.1	7.1	80.2	1
MDA-MB-231 CHEMBL400	IC50	7.07	7.07	85.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L02	IC50	=	30.87	nM	7.51	Antiproliferation activity against human L02 cells measured after 72 hrs incubat...	38781920
MIA PaCa-2	IC50	=	33.23	nM	7.48	Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ...	38781920
NCI-H460	IC50	=	76.35	nM	7.12	Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in...	38781920
KB	IC50	=	80.16	nM	7.1	Antiproliferation activity against human KB cells measured after 72 hrs incubati...	38781920
MDA-MB-231	IC50	=	85.71	nM	7.07	Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ...	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