Compound Detail

CHEMBL3347596

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OC[C@H]1O[C@@H](n2cc(C(c3ccc(Cl)cc3)c3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccc(Br)cc34)c3cc(Br)ccc32)[C@H](O)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3347596
Phase	Preclinical
Structure Type	MOL
InChI Key	WWCDXMUZSWVKHY-YHSHYRDHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

838.9

MW (Da)

2.90

ALogP

HBA

HBD

190.2

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.57	5.57	2700.0	1
HeLa CHEMBL399	IC50	4.5	4.5	32000.0	1
MCF7 CHEMBL387	IC50	4.27	4.27	53200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2700.0	nM	5.57	Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs...	-
HeLa	IC50	=	32000.0	nM	4.5	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	-
MCF7	IC50	=	53200.0	nM	4.27	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