Compound Detail

CHEMBL2393394

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C[C@H]1[C@@H](CC(CO)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)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2393394
Phase	Preclinical
Structure Type	MOL
InChI Key	PIHGTXTYUJXWMZ-MDAXRCBMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.8

MW (Da)

5.88

ALogP

HBA

HBD

94.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.06

EC50 1 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	9.06	9.01	0.9	2
CCRF-CEM CHEMBL382	IC50	7.7	7.7	20.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.3	7.3	50.0	1
Cytomegalovirus CHEMBL613134	EC50	6.8	6.8	160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	0.87	nM	9.06	Antimalarial activity against Plasmodium falciparum NF54 infected in human eryth...	26260339
Plasmodium falciparum	IC50	=	1.1	nM	8.96	Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr...	26260339
CCRF-CEM	IC50	=	20.0	nM	7.7	Cytotoxicity against human CCRF-CEM cells assessed as cell viability after 72 hr...	26260339
NON-PROTEIN TARGET	IC50	=	50.0	nM	7.3	Cytotoxicity against human CEM/ADR5000 cells assessed as cell viability after 72...	26260339
Cytomegalovirus	EC50	=	160.0	nM	6.8	Antiviral activity against Cytomegalovirus infected in HFF after 72 hrs by lucif...	23673218

PubMed	DOI	Target Context	# Activities
25481079	10.1016/j.bmcl.2014.11.064	Plasmodium berghei	2
26260339	10.1016/j.bmc.2015.07.048	Plasmodium falciparum	2
26260339	10.1016/j.bmc.2015.07.048	CCRF-CEM	2
23673218	10.1016/j.bmc.2013.04.027	Cytomegalovirus	1
26260339	10.1016/j.bmc.2015.07.048	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine