Compound Detail

CHEMBL1796218

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O=C1O[C@H]([C@@H](O)Cn2ccc(NC(=O)c3ccccc3)nc2=O)C(OCc2ccccc2)=C1OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1796218
Phase	Preclinical
Structure Type	MOL
InChI Key	BZAVDJMRFOICHV-AZGAKELHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

553.6

MW (Da)

3.43

ALogP

HBA

HBD

129.0

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.32	5.32	4790.0	1
WI-38 CHEMBL614391	IC50	5.05	5.05	8820.0	1
HeLa CHEMBL399	IC50	4.45	4.45	35880.0	1
HepG2 CHEMBL395	IC50	4.21	4.21	62190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	4790.0	nM	5.32	Cytostatic activity against human MCF7 cells assessed as inhibition of cell prol...	21524828
WI-38	IC50	=	8820.0	nM	5.05	Cytotoxicity against human WI38 cells assessed as inhibition of cell proliferati...	21524828
HeLa	IC50	=	35880.0	nM	4.45	Cytostatic activity against human HeLa cells assessed as inhibition of cell prol...	21524828
HepG2	IC50	=	62190.0	nM	4.21	Cytostatic activity against human HepG2 cells assessed as inhibition of cell pro...	21524828

PubMed	DOI	Target Context	# Activities
21524828	10.1016/j.ejmech.2011.03.066	WI-38	1
21524828	10.1016/j.ejmech.2011.03.066	MIA PaCa-2	1
21524828	10.1016/j.ejmech.2011.03.066	SW-620	1
21524828	10.1016/j.ejmech.2011.03.066	HepG2	1
21524828	10.1016/j.ejmech.2011.03.066	MCF7	1
21524828	10.1016/j.ejmech.2011.03.066	HeLa	1

Data from ChEMBL 36 via Core Engine