Compound Detail

CHEMBL2036519

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NC(=O)c1ncn(CCC2(O)NC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2036519
Phase	Preclinical
Structure Type	MOL
InChI Key	RFANMOURIGOTPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

1.23

ALogP

HBA

HBD

141.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.21	4.21	61000.0	1
HepG2 CHEMBL395	IC50	4.18	4.18	66000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	61000.0	nM	4.21	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	22555152
HepG2	IC50	=	66000.0	nM	4.18	Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay	22555152

PubMed	DOI	Target Context	# Activities
22555152	10.1016/j.bmc.2012.01.054	Hepatitis C virus	2
22555152	10.1016/j.bmc.2012.01.054	CCRF-CEM	1
22555152	10.1016/j.bmc.2012.01.054	Unchecked	1
22555152	10.1016/j.bmc.2012.01.054	ADMET	1
22555152	10.1016/j.bmc.2012.01.054	WI-38	1
22555152	10.1016/j.bmc.2012.01.054	MIA PaCa-2	1
22555152	10.1016/j.bmc.2012.01.054	SW-620	1
22555152	10.1016/j.bmc.2012.01.054	HepG2	1
22555152	10.1016/j.bmc.2012.01.054	MCF7	1
22555152	10.1016/j.bmc.2012.01.054	HeLa	1

Data from ChEMBL 36 via Core Engine