Compound Detail

CHEMBL3331594

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CN(C)CCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331594
Phase	Preclinical
Structure Type	MOL
InChI Key	YNESQASNFALPPE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

3.37

ALogP

HBA

HBD

62.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CNE CHEMBL613824	IC50	5.42	5.42	3810.0	1
MGC-803 CHEMBL3706566	IC50	5.22	5.22	5990.0	1
A549 CHEMBL392	IC50	5.05	5.05	8830.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.69	4.69	20320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CNE	IC50	=	3810.0	nM	5.42	Antiproliferative activity against human CNE cells assessed as inhibition of cel...	25113877
MGC-803	IC50	=	5990.0	nM	5.22	Antiproliferative activity against human MGC803 cells assessed as inhibition of ...	25113877
A549	IC50	=	8830.0	nM	5.05	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25113877
NON-PROTEIN TARGET	IC50	=	20320.0	nM	4.69	Antiproliferative activity against human Bel7402 cells assessed as inhibition of...	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