Compound Detail

CHEMBL4864611

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4864611
Phase	Preclinical
Structure Type	MOL
InChI Key	NYUYRQILNPJMOC-RZQQAMHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

555.8

MW (Da)

6.22

ALogP

HBA

HBD

73.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	4.91	4.91	12210.0	1
MKN-45 CHEMBL614354	IC50	4.76	4.76	17330.0	1
HepG2 CHEMBL395	IC50	4.73	4.73	18490.0	1
A549 CHEMBL392	IC50	4.65	4.65	22260.0	1
K562 CHEMBL385	IC50	4.56	4.56	27690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	12210.0	nM	4.91	Cytotoxicity against human T24 cells assessed as inhibition of cell growth incub...	33740546
MKN-45	IC50	=	17330.0	nM	4.76	Cytotoxicity against human MNK45 cells assessed as inhibition of cell growth inc...	33740546
HepG2	IC50	=	18490.0	nM	4.73	Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth inc...	33740546
A549	IC50	=	22260.0	nM	4.65	Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu...	33740546
K562	IC50	=	27690.0	nM	4.56	Cytotoxicity against human K562 cells assessed as inhibition of cell growth incu...	33740546

PubMed	DOI	Target Context	# Activities
33740546	10.1016/j.ejmech.2021.113361	K562	1
33740546	10.1016/j.ejmech.2021.113361	T-24	1
33740546	10.1016/j.ejmech.2021.113361	MKN-45	1
33740546	10.1016/j.ejmech.2021.113361	HepG2	1
33740546	10.1016/j.ejmech.2021.113361	A549	1
33740546	10.1016/j.ejmech.2021.113361	MCF7	1

Data from ChEMBL 36 via Core Engine