Compound Detail

CHEMBL3331596

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O=c1c2ccccc2oc2cc(OCCCCN3CCCCC3)cc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331596
Phase	Preclinical
Structure Type	MOL
InChI Key	RIGZGPBVKWAXGR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

4.30

ALogP

HBA

HBD

62.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CNE CHEMBL613824	IC50	4.79	4.79	16200.0	1
MGC-803 CHEMBL3706566	IC50	4.55	4.55	28180.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.26	4.26	54430.0	1
A549 CHEMBL392	IC50	4.05	4.05	88420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CNE	IC50	=	16200.0	nM	4.79	Antiproliferative activity against human CNE cells assessed as inhibition of cel...	25113877
MGC-803	IC50	=	28180.0	nM	4.55	Antiproliferative activity against human MGC803 cells assessed as inhibition of ...	25113877
NON-PROTEIN TARGET	IC50	=	54430.0	nM	4.26	Antiproliferative activity against human Bel7402 cells assessed as inhibition of...	25113877
A549	IC50	=	88420.0	nM	4.05	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25113877

PubMed	DOI	Target Context	# Activities
25113877	10.1016/j.ejmech.2014.07.076	A549	1
25113877	10.1016/j.ejmech.2014.07.076	MGC-803	1
25113877	10.1016/j.ejmech.2014.07.076	NON-PROTEIN TARGET	1
25113877	10.1016/j.ejmech.2014.07.076	CNE	1

Data from ChEMBL 36 via Core Engine