Compound Detail

CHEMBL244061

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CN(C)CCN1C(=O)c2cccc3cc(NC(=O)C(F)(F)F)cc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL244061
Phase	Preclinical
Structure Type	MOL
InChI Key	ULZOFPMWKGIUGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.3

MW (Da)

2.50

ALogP

HBA

HBD

69.7

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.35	5.35	4500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.09	5.075	8100.0	2
MCF7 CHEMBL387	IC50	5.02	5.02	9600.0	1
A549 CHEMBL392	IC50	5.02	5.02	9500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	4500.0	nM	5.35	Antiproliferative activity against LoVo cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	8100.0	nM	5.09	Antiproliferative activity against U373MG cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	8700.0	nM	5.06	Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay	17658777
A549	IC50	=	9500.0	nM	5.02	Antiproliferative activity against A549 cells after 72 hrs by MTT assay	17658777
MCF7	IC50	=	9600.0	nM	5.02	Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay	17658777

PubMed	DOI	Target Context	# Activities
17658777	10.1021/jm070315q	NON-PROTEIN TARGET	2
17658777	10.1021/jm070315q	HCT-15	1
17658777	10.1021/jm070315q	LoVo	1
17658777	10.1021/jm070315q	A549	1
17658777	10.1021/jm070315q	MCF7	1
17658777	10.1021/jm070315q	Mus musculus	1
17658777	10.1021/jm070315q	L1210	1

Data from ChEMBL 36 via Core Engine