Compound Detail

CHEMBL244477

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CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(C#N)cc4)cc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL244477
Phase	Preclinical
Structure Type	MOL
InChI Key	HNSCQLRUYJFMJQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.5

MW (Da)

3.51

ALogP

HBA

HBD

105.5

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.05	5.675	900.0	2
MCF7 CHEMBL387	IC50	5.51	5.51	3100.0	1
A549 CHEMBL392	IC50	5.46	5.46	3500.0	1
LoVo CHEMBL614721	IC50	5.38	5.38	4200.0	1
HCT-15 CHEMBL612263	IC50	5.01	5.01	9700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	900.0	nM	6.05	Antiproliferative activity against U373MG cells after 72 hrs by MTT assay	17658777
MCF7	IC50	=	3100.0	nM	5.51	Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay	17658777
A549	IC50	=	3500.0	nM	5.46	Antiproliferative activity against A549 cells after 72 hrs by MTT assay	17658777
LoVo	IC50	=	4200.0	nM	5.38	Antiproliferative activity against LoVo cells after 72 hrs by MTT assay	17658777
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay	17658777
HCT-15	IC50	=	9700.0	nM	5.01	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