Compound Detail

CHEMBL3331602

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C[N+]1(CCCCCCOc2cc(O)c3c(=O)c4ccccc4oc3c2)CCCC1.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331602
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZDFWPKPAUDCFB-UHFFFAOYSA-N
Parent Compound	CHEMBL3558292
Active Moiety	CHEMBL3558292

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.5

MW (Da)

4.83

ALogP

HBA

HBD

59.7

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CNE CHEMBL613824	IC50	5.32	5.32	4820.0	1
A549 CHEMBL392	IC50	5.0	5.0	9950.0	1
MGC-803 CHEMBL3706566	IC50	4.83	4.83	14810.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.62	4.62	23890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CNE	IC50	=	4820.0	nM	5.32	Antiproliferative activity against human CNE cells assessed as inhibition of cel...	25113877
A549	IC50	=	9950.0	nM	5.0	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25113877
MGC-803	IC50	=	14810.0	nM	4.83	Antiproliferative activity against human MGC803 cells assessed as inhibition of ...	25113877
NON-PROTEIN TARGET	IC50	=	23890.0	nM	4.62	Antiproliferative activity against human Bel7402 cells assessed as inhibition of...	25113877

PubMed	DOI	Target Context	# Activities
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
25113877	10.1016/j.ejmech.2014.07.076	A549	1

Data from ChEMBL 36 via Core Engine