Compound Detail

CHEMBL5555972

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Cn1c2ccc(S(=O)(=O)Nc3cccc(-c4ccn[nH]4)c3)cc2c2ccc(N)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5555972
Phase	Preclinical
Structure Type	MOL
InChI Key	WFEBVNIYVABXTJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

4.10

ALogP

HBA

HBD

105.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MIA PaCa-2 CHEMBL614725	IC50	7.21	7.21	61.2	1
MDA-MB-231 CHEMBL400	IC50	7.14	7.14	72.5	1
L02 CHEMBL4296457	IC50	7.03	7.03	94.5	1
KB CHEMBL398	IC50	6.61	6.61	243.9	1
NCI-H460 CHEMBL396	IC50	6.49	6.49	325.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MIA PaCa-2	IC50	=	61.21	nM	7.21	Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ...	38781920
MDA-MB-231	IC50	=	72.45	nM	7.14	Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ...	38781920
L02	IC50	=	94.51	nM	7.03	Antiproliferation activity against human L02 cells measured after 72 hrs incubat...	38781920
KB	IC50	=	243.94	nM	6.61	Antiproliferation activity against human KB cells measured after 72 hrs incubati...	38781920
NCI-H460	IC50	=	325.46	nM	6.49	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