Compound Detail

CHEMBL4062020

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CC(=O)OC(OC(=O)c1ccccc1)C1=CC=C[C@H](O)[C@H]1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4062020
Phase	Preclinical
Structure Type	MOL
InChI Key	YDVKAJYTMPFNCH-MZQXSQAVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.3

MW (Da)

1.52

ALogP

HBA

HBD

99.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	6.54	6.54	290.0	1
Plasmodium falciparum CHEMBL364	IC50	5.92	5.79	1200.0	2
HEK293 CHEMBL614818	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	290.0	nM	6.54	Growth inhibition of human MDA-MB-231 cells after 72 hrs by alamar blue assay	28001067
Plasmodium falciparum	IC50	=	1200.0	nM	5.92	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in...	28001067
Plasmodium falciparum	IC50	=	2200.0	nM	5.66	Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 in...	28001067
HEK293	IC50	=	3600.0	nM	5.44	Growth inhibition of HEK293 cells after 72 hrs by PrestoBlue staining based fluo...	28001067

PubMed	DOI	Target Context	# Activities
28001067	10.1021/acs.jnatprod.6b00759	Plasmodium falciparum	3
28001067	10.1021/acs.jnatprod.6b00759	MDA-MB-231	1
28001067	10.1021/acs.jnatprod.6b00759	Unchecked	1
28001067	10.1021/acs.jnatprod.6b00759	HEK293	1

Data from ChEMBL 36 via Core Engine