Compound Detail

CHEMBL4126080

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COc1ccc(-c2cc3cc(CCCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc(OC)c3o2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4126080
Phase	Preclinical
Structure Type	MOL
InChI Key	TYBCAJARVNBTTP-WEOXNUMKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

608.7

MW (Da)

7.28

ALogP

HBA

HBD

87.0

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	8.19	8.19	6.5	1
CCRF-CEM CHEMBL382	EC50	7.14	7.14	72.0	1
Human betaherpesvirus 5 CHEMBL371	EC50	6.89	6.89	130.0	1
ADR5000 cell line CHEMBL614266	EC50	6.2	6.2	630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	6.5	nM	8.19	Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr...	29887512
CCRF-CEM	EC50	=	72.0	nM	7.14	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	29887512
Human betaherpesvirus 5	EC50	=	130.0	nM	6.89	Antiviral activity against GFP-fused Human cytomegalovirus AD169 infected in pri...	29887512
ADR5000 cell line	EC50	=	630.0	nM	6.2	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	Human betaherpesvirus 5	2
29887512	10.1016/j.bmc.2018.05.041	CCRF-CEM	1
29887512	10.1016/j.bmc.2018.05.041	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine