Compound Detail

CHEMBL1796220

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Nc1ccn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1796220
Phase	Preclinical
Structure Type	MOL
InChI Key	KHWPEBXHFVHFGJ-AZUAARDMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

1.76

ALogP

HBA

HBD

125.9

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.13	5.13	7340.0	1
HepG2 CHEMBL395	IC50	4.35	4.35	44310.0	1
WI-38 CHEMBL614391	IC50	4.27	4.27	53940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	7340.0	nM	5.13	Cytostatic activity against human MCF7 cells assessed as inhibition of cell prol...	21524828
HepG2	IC50	=	44310.0	nM	4.35	Cytostatic activity against human HepG2 cells assessed as inhibition of cell pro...	21524828
WI-38	IC50	=	53940.0	nM	4.27	Cytotoxicity against human WI38 cells assessed as inhibition of cell proliferati...	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