Compound Detail

CHEMBL4543977

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COc1nc(C/C=C(\C)C/C(C)=C/C(C)=C/[C@@H](C)[C@@H](O)/C(C)=C/[C@@](C)(O)[C@H](C)O)c(C)c(O)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4543977
Phase	Preclinical
Structure Type	MOL
InChI Key	WLTRGKYFEWQYDP-CBWHFUQYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.7

MW (Da)

4.96

ALogP

HBA

HBD

112.3

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ACHN CHEMBL614519	IC50	5.42	5.155	3800.0	2
OS-RC-2 CHEMBL2366188	IC50	5.39	5.39	4100.0	1
HK-2 CHEMBL4296428	IC50	4.2	4.2	63000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ACHN	IC50	=	3800.0	nM	5.42	Cytotoxicity against human ACHN cells assessed as reduction in cell viability me...	31298537
OS-RC-2	IC50	=	4100.0	nM	5.39	Cytotoxicity against human OS-RC2 cells assessed as reduction in cell viability ...	31298537
ACHN	IC50	=	13000.0	nM	4.89	Cytotoxicity against human ACHN cells harboring shPRDX1 gene assessed as reducti...	31298537
HK-2	IC50	=	63000.0	nM	4.2	Cytotoxicity against human HK2 cells assessed as reduction in cell viability mea...	31298537

PubMed	DOI	Target Context	# Activities
31298537	10.1021/acs.jmedchem.9b00598	ACHN	2
31298537	10.1021/acs.jmedchem.9b00598	786-0	1
31298537	10.1021/acs.jmedchem.9b00598	OS-RC-2	1
31298537	10.1021/acs.jmedchem.9b00598	HK-2	1

Data from ChEMBL 36 via Core Engine