Compound Detail

CHEMBL4083886

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O=C1C2CCCCC2C(=O)N1CCOCCOCCN1C(=O)C2CCCCC2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4083886
Phase	Preclinical
Structure Type	MOL
InChI Key	RBVKUIBVRHYKOS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

1.37

ALogP

HBA

HBD

93.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	IC50	4.8	4.8	15900.0	1
PA-1 CHEMBL614949	IC50	4.72	4.72	18990.0	1
HCT-15 CHEMBL612263	IC50	4.62	4.62	23800.0	1
HepG2 CHEMBL395	IC50	4.56	4.56	27500.0	1
NCI-H522 CHEMBL614387	IC50	4.49	4.49	32400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	IC50	=	15900.0	nM	4.8	Growth inhibition of human T47D cells after 24 hrs by MTT assay	28011220
PA-1	IC50	=	18990.0	nM	4.72	Growth inhibition of human PA1 cells after 24 hrs by MTT assay	28011220
HCT-15	IC50	=	23800.0	nM	4.62	Growth inhibition of human HCT15 cells after 24 hrs by MTT assay	28011220
HepG2	IC50	=	27500.0	nM	4.56	Growth inhibition of human HepG2 cells after 24 hrs by MTT assay	28011220
NCI-H522	IC50	=	32400.0	nM	4.49	Growth inhibition of human NCI-H522 cells after 24 hrs by MTT assay	28011220

PubMed	DOI	Target Context	# Activities
28011220	10.1016/j.bmcl.2016.12.031	NCI-H522	2
28011220	10.1016/j.bmcl.2016.12.031	T47D	2
28011220	10.1016/j.bmcl.2016.12.031	HCT-15	2
28011220	10.1016/j.bmcl.2016.12.031	PA-1	2
28011220	10.1016/j.bmcl.2016.12.031	HepG2	2
28011220	10.1016/j.bmcl.2016.12.031	HEK-293T	1

Data from ChEMBL 36 via Core Engine