Compound Detail

CHEMBL3347617

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O=[N+]([O-])c1ccc(C(c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccc(Br)cc23)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccc(Br)cc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3347617
Phase	Preclinical
Structure Type	MOL
InChI Key	NKFYPXZHNGSHNJ-YHSHYRDHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

849.5

MW (Da)

2.15

ALogP

HBA

HBD

233.3

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.62	5.62	2400.0	1
HeLa CHEMBL399	IC50	4.52	4.52	30000.0	1
MCF7 CHEMBL387	IC50	4.18	4.18	66700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2400.0	nM	5.62	Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs...	-
HeLa	IC50	=	30000.0	nM	4.52	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	-
MCF7	IC50	=	66700.0	nM	4.18	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C2MD20098H	MCF7	1
-	10.1039/C2MD20098H	HeLa	1
-	10.1039/C2MD20098H	A549	1

Data from ChEMBL 36 via Core Engine