Compound Detail

CHEMBL3330924

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Cc1nnc2c3ccccc3c(N3CCN(CC(=O)Nc4ccc(Cl)cc4)CC3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3330924
Phase	Preclinical
Structure Type	MOL
InChI Key	IEXTWYXAYIYGMW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.9

MW (Da)

3.00

ALogP

HBA

HBD

78.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	4.8	4.8	15800.0	1
MCF7 CHEMBL387	IC50	4.53	4.53	29500.0	1
HeLa CHEMBL399	IC50	4.42	4.42	38300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.37	4.37	42500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	15800.0	nM	4.8	Anticancer activity against human MGC803 cells assessed as inhibition of cell pr...	25086915
MCF7	IC50	=	29500.0	nM	4.53	Anticancer activity against human MCF7 cells assessed as inhibition of cell prol...	25086915
HeLa	IC50	=	38300.0	nM	4.42	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	25086915
NON-PROTEIN TARGET	IC50	=	42500.0	nM	4.37	Anticancer activity against human EC9706 cells assessed as inhibition of cell pr...	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