Compound Detail

CHEMBL4203813

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CCCCCCCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)CCCCCCC)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4203813
Phase	Preclinical
Structure Type	MOL
InChI Key	LVCOPUHXQJOCMO-VXODALRVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

723.0

MW (Da)

9.18

ALogP

HBA

HBD

108.5

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vero CHEMBL391	IC50	5.48	5.11	3300.0	2
MCF7 CHEMBL387	IC50	4.62	4.545	23800.0	2
HeLa CHEMBL399	IC50	4.47	4.47	33800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vero	IC50	=	3300.0	nM	5.48	Cytotoxicity against African green monkey Vero cells assessed as reduction in ce...	28923386
Vero	IC50	=	18300.0	nM	4.74	Cytotoxicity against African green monkey Vero cells assessed as reduction in ce...	28923386
MCF7	IC50	=	23800.0	nM	4.62	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us...	28923386
HeLa	IC50	=	33800.0	nM	4.47	Cytotoxicity against human HeLa cells assessed as reduction in cell viability us...	28923386
MCF7	IC50	=	33500.0	nM	4.47	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us...	28923386

PubMed	DOI	Target Context	# Activities
28923386	10.1016/j.ejmech.2017.09.004	HeLa	3
28923386	10.1016/j.ejmech.2017.09.004	A549	3
28923386	10.1016/j.ejmech.2017.09.004	MCF7	3
28923386	10.1016/j.ejmech.2017.09.004	Vero	2

Data from ChEMBL 36 via Core Engine