Compound Detail

CHEMBL4854459

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CNc1ccc2c(cc1=O)[C@@H](N1CCOC1=S)CCc1cc(OC)c(OC)c(OC)c1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4854459
Phase	Preclinical
Structure Type	MOL
InChI Key	SQIOCNLTLQESQL-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

3.39

ALogP

HBA

HBD

69.3

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	8.0	8.0	10.1	1
A549 CHEMBL392	IC50	7.96	7.96	10.9	1
BALB/3T3 CHEMBL613876	IC50	7.96	7.96	11.1	1
MCF7 CHEMBL387	IC50	7.95	7.95	11.3	1
Unchecked CHEMBL612545	IC50	6.32	6.32	479.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	10.1	nM	8.0	Antiproliferative activity against human LoVo cells assessed as inhibition of ce...	33611191
A549	IC50	=	10.9	nM	7.96	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	33611191
BALB/3T3	IC50	=	11.1	nM	7.96	Cytotoxicity against mouse BALB/3T3 cells assessed as inhibition of cell growth ...	33611191
MCF7	IC50	=	11.3	nM	7.95	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	33611191
Unchecked	IC50	=	479.9	nM	6.32	Antiproliferative activity against human Lovo/DX cells assessed as inhibition of...	33611191

PubMed	DOI	Target Context	# Activities
33611191	10.1016/j.ejmech.2021.113282	Unchecked	2
33611191	10.1016/j.ejmech.2021.113282	LoVo	1
33611191	10.1016/j.ejmech.2021.113282	A549	1
33611191	10.1016/j.ejmech.2021.113282	MCF7	1
33611191	10.1016/j.ejmech.2021.113282	BALB/3T3	1

Data from ChEMBL 36 via Core Engine