Compound Detail

CHEMBL4162427

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CO[C@H]1O[C@H](CNS(=O)(=O)CCNC(=N)N)[C@@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4162427
Phase	Preclinical
Structure Type	MOL
InChI Key	PFCWWPYMNHLUBM-ZEBDFXRSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.4

MW (Da)

-4.16

ALogP

HBA

HBD

187.2

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 4.78

IC50 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	Ki	4.78	4.78	16800.0	1
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase CHEMBL4295620	Ki	4.49	4.49	32400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucose-6-phosphate 1-dehydrogenase	Ki	=	16800.0	nM	4.78	Inhibition of recombinant full length human G6PD expressed in Escherichia coli H...	29407943
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase	Ki	=	32400.0	nM	4.49	Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence...	29407943

PubMed	DOI	Target Context	# Activities
29407943	10.1016/j.ejmech.2018.01.044	HepG2	2
29407943	10.1016/j.ejmech.2018.01.044	Glucose-6-phosphate 1-dehydrogenase	1
29407943	10.1016/j.ejmech.2018.01.044	Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase	1
29407943	10.1016/j.ejmech.2018.01.044	Plasmodium falciparum	1
29407943	10.1016/j.ejmech.2018.01.044	Unchecked	1

Data from ChEMBL 36 via Core Engine