Compound Detail

CHEMBL4086904

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O=C(OCCCO[N+](=O)[O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4086904
Phase	Preclinical
Structure Type	MOL
InChI Key	AUNDWWZJUHJUHW-IYFGORSJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

745.7

MW (Da)

3.65

ALogP

HBA

HBD

226.7

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.76	4.76	17400.0	1
PC-3 CHEMBL390	IC50	4.73	4.73	18790.0	1
MCF7 CHEMBL387	IC50	4.51	4.51	30830.0	1
HepG2 CHEMBL395	IC50	4.43	4.43	36750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	17400.0	nM	4.76	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	28458133
PC-3	IC50	=	18790.0	nM	4.73	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	28458133
MCF7	IC50	=	30830.0	nM	4.51	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	28458133
HepG2	IC50	=	36750.0	nM	4.43	Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay	28458133

PubMed	DOI	Target Context	# Activities
28458133	10.1016/j.ejmech.2017.03.020	No relevant target	6
28458133	10.1016/j.ejmech.2017.03.020	MCF7	1
28458133	10.1016/j.ejmech.2017.03.020	HCT-116	1
28458133	10.1016/j.ejmech.2017.03.020	PC-3	1
28458133	10.1016/j.ejmech.2017.03.020	HepG2	1
28458133	10.1016/j.ejmech.2017.03.020	L02	1

Data from ChEMBL 36 via Core Engine