Compound Detail

CHEMBL4127468

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COc1cc(CCCOC(=O)C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cc2cc(-c3ccc4c(c3)OCO4)oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4127468
Phase	Preclinical
Structure Type	MOL
InChI Key	JLFDSYJALBTCIH-YYZSESFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

634.7

MW (Da)

6.95

ALogP

HBA

HBD

104.0

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	7.88	7.88	13.3	1
Human betaherpesvirus 5 CHEMBL371	EC50	6.62	6.62	240.0	1
CCRF-CEM CHEMBL382	EC50	6.25	6.25	568.0	1
ADR5000 cell line CHEMBL614266	EC50	6.24	6.24	582.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	13.3	nM	7.88	Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr...	29887512
Human betaherpesvirus 5	EC50	=	240.0	nM	6.62	Antiviral activity against GFP-fused Human cytomegalovirus AD169 infected in pri...	29887512
CCRF-CEM	EC50	=	568.0	nM	6.25	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	29887512
ADR5000 cell line	EC50	=	582.0	nM	6.24	Cytotoxicity against human CEM/ADR5000 cells over-expressing P-gp assessed as re...	29887512

PubMed	DOI	Target Context	# Activities
29887512	10.1016/j.bmc.2018.05.041	ADR5000 cell line	2
29887512	10.1016/j.bmc.2018.05.041	CCRF-CEM	1
29887512	10.1016/j.bmc.2018.05.041	Plasmodium falciparum	1
29887512	10.1016/j.bmc.2018.05.041	Human betaherpesvirus 5	1

Data from ChEMBL 36 via Core Engine