Compound Detail

CHEMBL3233372

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CCN(CC)CCCC(C)Nc1nc2ccccc2c2c1c1ccccc1n2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3233372
Phase	Preclinical
Structure Type	MOL
InChI Key	FNWWRLHCNWEJSS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.6

MW (Da)

5.80

ALogP

HBA

HBD

33.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.3	7.3	50.0	1
MV4-11 CHEMBL613835	IC50	7.16	7.16	70.0	1
A549 CHEMBL392	IC50	6.96	6.96	110.0	1
BALB/3T3 CHEMBL613876	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	50.0	nM	7.3	Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ...	24686018
MV4-11	IC50	=	70.0	nM	7.16	Cytotoxicity against human MV4-11 cells assessed as cell viability after 72 hrs ...	24686018
A549	IC50	=	110.0	nM	6.96	Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by...	24686018
BALB/3T3	IC50	=	500.0	nM	6.3	Cytotoxicity against mouse BALB/3T3 cells assessed as cell viability after 72 hr...	24686018

PubMed	DOI	Target Context	# Activities
24686018	10.1016/j.ejmech.2014.03.038	MV4-11	1
24686018	10.1016/j.ejmech.2014.03.038	BALB/3T3	1
24686018	10.1016/j.ejmech.2014.03.038	A549	1
24686018	10.1016/j.ejmech.2014.03.038	HCT-116	1

Data from ChEMBL 36 via Core Engine