Compound Detail

CHEMBL228759

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c1ccc(CN2CC3CCC(C2)N3Cc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL228759
Phase	Preclinical
Structure Type	MOL
InChI Key	LIGWYCFLBDKRED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.4

MW (Da)

3.54

ALogP

HBA

HBD

6.5

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	4.34	4.34	46000.0	1
WIL2-NS CHEMBL612810	IC50	4.22	4.22	60000.0	1
CCRF-SB CHEMBL614542	IC50	4.09	4.09	81000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	46000.0	nM	4.34	Antiproliferative activity against human CCRF-CEM cells by MTT assay	17254669
WIL2-NS	IC50	=	60000.0	nM	4.22	Antiproliferative activity against human WIL-2NS cells by MTT assay	17254669
CCRF-SB	IC50	=	81000.0	nM	4.09	Antiproliferative activity against human CCRF-SB cells by MTT assay	17254669

PubMed	DOI	Target Context	# Activities
17254669	10.1016/j.ejmech.2006.11.013	MT4	1
17254669	10.1016/j.ejmech.2006.11.013	CCRF-CEM	1
17254669	10.1016/j.ejmech.2006.11.013	WIL2-NS	1
17254669	10.1016/j.ejmech.2006.11.013	CCRF-SB	1
17254669	10.1016/j.ejmech.2006.11.013	NON-PROTEIN TARGET	1
17254669	10.1016/j.ejmech.2006.11.013	SK-MEL-28	1
17254669	10.1016/j.ejmech.2006.11.013	MCF7	1
17254669	10.1016/j.ejmech.2006.11.013	SK-MES-1	1
17254669	10.1016/j.ejmech.2006.11.013	HepG2	1
17254669	10.1016/j.ejmech.2006.11.013	DU-145	1

Data from ChEMBL 36 via Core Engine