Compound Detail

CHEMBL538838

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CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL538838
Phase	Preclinical
Structure Type	MOL
InChI Key	DFXVLDIRUFRLAA-UHFFFAOYSA-N
Parent Compound	CHEMBL428676
Active Moiety	CHEMBL428676

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

283.3

MW (Da)

1.58

ALogP

HBA

HBD

66.6

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.46	5.46	3500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.35	5.34	4500.0	2
A549 CHEMBL392	IC50	5.32	5.32	4800.0	1
HCT-15 CHEMBL612263	IC50	5.06	5.06	8800.0	1
MCF7 CHEMBL387	IC50	5.05	5.05	9000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	3500.0	nM	5.46	Antiproliferative activity against LoVo cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	4500.0	nM	5.35	Antiproliferative activity against U373MG cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	4700.0	nM	5.33	Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay	17658777
A549	IC50	=	4800.0	nM	5.32	Antiproliferative activity against A549 cells after 72 hrs by MTT assay	17658777
HCT-15	IC50	=	8800.0	nM	5.06	Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay	17658777
MCF7	IC50	=	9000.0	nM	5.05	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	L1210	1

Data from ChEMBL 36 via Core Engine