Compound Detail

CHEMBL4783266

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4783266
Phase	Preclinical
Structure Type	MOL
InChI Key	LXZFXHARCFGSII-RJVRFGKZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.6

MW (Da)

4.99

ALogP

HBA

HBD

86.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	IC50	5.21	5.21	6200.0	1
CCRF-CEM CHEMBL382	IC50	4.85	4.85	14200.0	1
MCF7 CHEMBL387	IC50	4.7	4.7	20200.0	1
HeLa CHEMBL399	IC50	4.37	4.37	43100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	IC50	=	6200.0	nM	5.21	Cytotoxicity against human BJ cells assessed as reduction in cell viability incu...	32645647
CCRF-CEM	IC50	=	14200.0	nM	4.85	Cytotoxicity against human CEM cells assessed as reduction in cell viability inc...	32645647
MCF7	IC50	=	20200.0	nM	4.7	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	32645647
HeLa	IC50	=	43100.0	nM	4.37	Cytotoxicity against human HeLa cells assessed as reduction in cell viability in...	32645647

PubMed	DOI	Target Context	# Activities
32645647	10.1016/j.ejmech.2020.112520	CCRF-CEM	1
32645647	10.1016/j.ejmech.2020.112520	MCF7	1
32645647	10.1016/j.ejmech.2020.112520	HeLa	1
32645647	10.1016/j.ejmech.2020.112520	BJ	1
32645647	10.1016/j.ejmech.2020.112520	Unchecked	1

Data from ChEMBL 36 via Core Engine