Compound Detail

CHEMBL3330765

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O=C(CN1CCN(c2nn3cnnc3c3ccccc23)CC1)Nc1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3330765
Phase	Preclinical
Structure Type	MOL
InChI Key	QJBZABWYJQXVCA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.4

MW (Da)

3.06

ALogP

HBA

HBD

78.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	4.63	4.63	23200.0	1
HeLa CHEMBL399	IC50	4.61	4.61	24400.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.36	4.36	43800.0	1
MCF7 CHEMBL387	IC50	4.31	4.31	49200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	23200.0	nM	4.63	Anticancer activity against human MGC803 cells assessed as inhibition of cell pr...	25086915
HeLa	IC50	=	24400.0	nM	4.61	Anticancer activity against human HeLa cells assessed as inhibition of cell prol...	25086915
NON-PROTEIN TARGET	IC50	=	43800.0	nM	4.36	Anticancer activity against human EC9706 cells assessed as inhibition of cell pr...	25086915
MCF7	IC50	=	49200.0	nM	4.31	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