Compound Detail

CHEMBL3330767

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O=C(CN1CCN(c2nn3c(-c4ccccc4)nnc3c3ccccc23)CC1)Nc1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3330767
Phase	Preclinical
Structure Type	MOL
InChI Key	JXSXMUGAFREHAX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.0

MW (Da)

4.36

ALogP

HBA

HBD

78.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	5.77	5.77	1700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.92	4.92	11900.0	1
HeLa CHEMBL399	IC50	4.87	4.87	13400.0	1
MCF7 CHEMBL387	IC50	4.56	4.56	27700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	1700.0	nM	5.77	Anticancer activity against human MGC803 cells assessed as inhibition of cell pr...	25086915
NON-PROTEIN TARGET	IC50	=	11900.0	nM	4.92	Anticancer activity against human EC9706 cells assessed as inhibition of cell pr...	25086915
HeLa	IC50	=	13400.0	nM	4.87	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	25086915
MCF7	IC50	=	27700.0	nM	4.56	Anticancer activity against human MCF7 cells assessed as inhibition of cell prol...	25086915

PubMed	DOI	Target Context	# Activities
25086915	10.1016/j.ejmech.2014.07.031	HeLa	1
25086915	10.1016/j.ejmech.2014.07.031	NON-PROTEIN TARGET	1
25086915	10.1016/j.ejmech.2014.07.031	MGC-803	1
25086915	10.1016/j.ejmech.2014.07.031	MCF7	1

Data from ChEMBL 36 via Core Engine