Compound Detail

CHEMBL4172318

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CC1=C(CCCCOC2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)C(=O)C(C(C)C)=CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4172318
Phase	Preclinical
Structure Type	MOL
InChI Key	LXLMGFMCWXAWQG-XCFQDHSNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.6

MW (Da)

5.43

ALogP

HBA

HBD

80.3

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	8.43	8.43	3.7	1
ADR5000 cell line CHEMBL614266	EC50	6.7	6.7	200.0	1
CCRF-CEM CHEMBL382	EC50	6.52	6.52	300.0	1
Human betaherpesvirus 5 CHEMBL371	EC50	6.25	6.25	560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	3.7	nM	8.43	Antiplasmodial activity against Plasmodium falciparum 3D7 ring stage parasites i...	29937978
ADR5000 cell line	EC50	=	200.0	nM	6.7	Cytotoxicity against human CEM/ADR5000 cells overexpressing P-gp assessed as red...	29937978
CCRF-CEM	EC50	=	300.0	nM	6.52	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	29937978
Human betaherpesvirus 5	EC50	=	560.0	nM	6.25	Antiviral activity against recombinant HCMV AD169 expressing GFP infected in hum...	29937978

PubMed	DOI	Target Context	# Activities
29937978	10.1021/acsmedchemlett.7b00412	Human betaherpesvirus 5	3
29937978	10.1021/acsmedchemlett.7b00412	Plasmodium falciparum	1
29937978	10.1021/acsmedchemlett.7b00412	ADR5000 cell line	1
29937978	10.1021/acsmedchemlett.7b00412	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine