Compound Detail

CHEMBL2071263

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Cc1cn([C@H]2C[C@H](n3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2071263
Phase	Preclinical
Structure Type	MOL
InChI Key	AQLYHKZIYNJDTC-QJKZOSFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

589.6

MW (Da)

1.68

ALogP

HBA

HBD

161.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.0	6.785	100.0	2
Human immunodeficiency virus 1 CHEMBL378	IC50	4.96	4.96	11100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	100.0	nM	7.0	Antiplasmodial activity against drug resistant Plasmodium falciparum Dd2 ring st...	22858300
Plasmodium falciparum	IC50	=	270.0	nM	6.57	Antiplasmodial activity against Plasmodium falciparum 3D7 ring stage cells asses...	22858300
Human immunodeficiency virus 1	IC50	=	11100.0	nM	4.96	Antiviral activity against VSV-G pseudotyped HIV1 lentiviral particles infected ...	22858300

PubMed	DOI	Target Context	# Activities
22858300	10.1016/j.bmc.2012.06.038	Unchecked	3
22858300	10.1016/j.bmc.2012.06.038	Plasmodium falciparum	2
22858300	10.1016/j.bmc.2012.06.038	Human immunodeficiency virus 1	1
22858300	10.1016/j.bmc.2012.06.038	HeLa	1

Data from ChEMBL 36 via Core Engine