Compound Detail

CHEMBL5647505

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O=[N+]([O-])c1cccc(-c2nccc3c(-c4cccc(F)c4)c[nH]c23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5647505
Phase	Preclinical
Structure Type	MOL
InChI Key	CISHMMVVWNJDBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.3

MW (Da)

4.94

ALogP

HBA

HBD

71.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	6.09	6.09	820.0	1
A-431 CHEMBL614069	IC50	5.6	5.6	2500.0	1
MCF7 CHEMBL387	IC50	5.36	5.36	4390.0	1
MDA-MB-231 CHEMBL400	IC50	5.29	5.29	5120.0	1
AG1523 CHEMBL614268	IC50	4.31	4.31	49000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	820.0	nM	6.09	Cytotoxicity against human HT-1080 cells assessed as inhibition of cell growth i...	37729693
A-431	IC50	=	2500.0	nM	5.6	Cytotoxicity against human A-431 cells assessed as inhibition of cell growth inc...	37729693
MCF7	IC50	=	4390.0	nM	5.36	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu...	37729693
MDA-MB-231	IC50	=	5120.0	nM	5.29	Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt...	37729693
AG1523	IC50	=	49000.0	nM	4.31	Cytotoxicity against human AG1523 cells assessed as inhibition of cell growth in...	37729693

PubMed	DOI	Target Context	# Activities
37729693	10.1016/j.ejmech.2023.115804	A-431	1
37729693	10.1016/j.ejmech.2023.115804	HT-1080	1
37729693	10.1016/j.ejmech.2023.115804	MCF7	1
37729693	10.1016/j.ejmech.2023.115804	MDA-MB-231	1
37729693	10.1016/j.ejmech.2023.115804	AG1523	1

Data from ChEMBL 36 via Core Engine