Compound Detail

CHEMBL3416013

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(O)cc(O)c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3416013
Phase	Preclinical
Structure Type	MOL
InChI Key	BPXXZAQQUWDMGG-AATRIKPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.3

MW (Da)

2.91

ALogP

HBA

HBD

109.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.23	4.965	5900.0	2
HeLa CHEMBL399	IC50	4.81	4.81	15500.0	1
HepG2 CHEMBL395	IC50	4.79	4.79	16300.0	1
A549 CHEMBL392	IC50	4.43	4.43	36800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	5900.0	nM	5.23	Cytotoxicity against human HL60 cells assessed as inhibition of cell proliferati...	25629304
HeLa	IC50	=	15500.0	nM	4.81	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304
HepG2	IC50	=	16300.0	nM	4.79	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25629304
NON-PROTEIN TARGET	IC50	=	20100.0	nM	4.7	Cytotoxicity against human SSMC-7721 cells assessed as inhibition of cell prolif...	25629304
A549	IC50	=	36800.0	nM	4.43	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304

PubMed	DOI	Target Context	# Activities
25629304	10.1021/jm5016507	NON-PROTEIN TARGET	2
25629304	10.1021/jm5016507	HeLa	1
25629304	10.1021/jm5016507	A549	1
25629304	10.1021/jm5016507	Thioredoxin reductase	1
25629304	10.1021/jm5016507	HepG2	1

Data from ChEMBL 36 via Core Engine