Compound Detail

CHEMBL4534595

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COc1cc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4534595
Phase	Preclinical
Structure Type	MOL
InChI Key	QTLCSBBNMYNBKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.3

MW (Da)

2.63

ALogP

HBA

HBD

113.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL-25 CHEMBL612706	IC50	4.01	4.01	98700.0	1
A2058 CHEMBL613503	IC50	4.01	4.01	98200.0	1
U-87 MG CHEMBL614247	IC50	4.01	4.01	98540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	IC50	=	98540.0	nM	4.01	Cytotoxicity against human U87 cells assessed as decrease in cell viability incu...	31104785
SK-MEL-25	IC50	=	98700.0	nM	4.01	Cytotoxicity against human SK-MEL-25 cells assessed as decrease in cell viabilit...	31104785
A2058	IC50	=	98200.0	nM	4.01	Cytotoxicity against human A2058 cells assessed as decrease in cell viability in...	31104785

PubMed	DOI	Target Context	# Activities
31104785	10.1016/j.bmc.2019.05.020	Unchecked	2
31104785	10.1016/j.bmc.2019.05.020	U-87 MG	1
31104785	10.1016/j.bmc.2019.05.020	HeLa	1
31104785	10.1016/j.bmc.2019.05.020	B16-F10	1
31104785	10.1016/j.bmc.2019.05.020	SK-MEL-25	1
31104785	10.1016/j.bmc.2019.05.020	MCF7	1
31104785	10.1016/j.bmc.2019.05.020	A2058	1

Data from ChEMBL 36 via Core Engine