Compound Detail

CHEMBL228474

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Oc1cccc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4cccc(O)c4)c3)ccn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL228474
Phase	Preclinical
Structure Type	MOL
InChI Key	PUCINKJKLCJUIT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.6

MW (Da)

5.07

ALogP

HBA

HBD

72.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	4.85	4.85	14000.0	1
CCRF-SB CHEMBL614542	IC50	4.8	4.8	16000.0	1
WIL2-NS CHEMBL612810	IC50	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	14000.0	nM	4.85	Antiproliferative activity against human CCRF-CEM cells by MTT assay	17254669
CCRF-SB	IC50	=	16000.0	nM	4.8	Antiproliferative activity against human CCRF-SB cells by MTT assay	17254669
WIL2-NS	IC50	=	28000.0	nM	4.55	Antiproliferative activity against human WIL-2NS 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