Compound Detail

CHEMBL4076187

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4076187
Phase	Preclinical
Structure Type	MOL
InChI Key	BEAWCJLFOGVYMB-WQXAFCNFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.3

MW (Da)

0.95

ALogP

HBA

HBD

93.1

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	7.52	7.52	30.0	1
Plasmodium falciparum CHEMBL364	IC50	6.7	6.51	200.0	2
HEK293 CHEMBL614818	IC50	5.57	5.57	2700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	30.0	nM	7.52	Growth inhibition of human MDA-MB-231 cells after 72 hrs by alamar blue assay	28001067
Plasmodium falciparum	IC50	=	200.0	nM	6.7	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in...	28001067
Plasmodium falciparum	IC50	=	480.0	nM	6.32	Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 in...	28001067
HEK293	IC50	=	2700.0	nM	5.57	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	Unchecked	2
28001067	10.1021/acs.jnatprod.6b00759	MDA-MB-231	1
28001067	10.1021/acs.jnatprod.6b00759	HEK293	1

Data from ChEMBL 36 via Core Engine