Compound Detail

CHEMBL390872

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CN(C)CCN1C(=O)c2cccc3cc(/N=C\c4ccc(C#N)cc4)cc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL390872
Phase	Preclinical
Structure Type	MOL
InChI Key	MMVVPZCIHNTLOJ-YSMPRRRNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

3.62

ALogP

HBA

HBD

76.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	5.39	5.39	4100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.38	5.38	4200.0	1
MCF7 CHEMBL387	IC50	5.13	5.13	7400.0	1
A549 CHEMBL392	IC50	5.11	5.11	7700.0	1
HCT-15 CHEMBL612263	IC50	5.0	5.0	9900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	4100.0	nM	5.39	Antiproliferative activity against LoVo cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	4200.0	nM	5.38	Antiproliferative activity against U373MG cells after 72 hrs by MTT assay	17658777
MCF7	IC50	=	7400.0	nM	5.13	Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay	17658777
A549	IC50	=	7700.0	nM	5.11	Antiproliferative activity against A549 cells after 72 hrs by MTT assay	17658777
HCT-15	IC50	=	9900.0	nM	5.0	Antiproliferative activity against HCT15 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