Compound Detail

CHEMBL1235136

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(NO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1235136
Phase	Preclinical
Structure Type	MOL
InChI Key	OHQFMJPEBPCIEQ-JJYYJPOSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.1

MW (Da)

-3.32

ALogP

HBA

HBD

176.8

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 3 meas. best 7.1

IC50 1 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.1	6.87	80.0	2
Glucose-6-phosphate isomerase CHEMBL1770045	Ki	7.0	7.0	100.0	1
6-phosphogluconate dehydrogenase, decarboxylating, putative CHEMBL1770043	IC50	5.24	5.24	5800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	80.0	nM	7.1	Inhibition of Escherichia coli PMI	22269276
Glucose-6-phosphate isomerase	Ki	=	100.0	nM	7.0	Inhibition of rabbit cytosolic phosphoglucose isomerase	21236668
Unchecked	Ki	=	230.0	nM	6.64	Inhibition of yeast PGI	22269276
6-phosphogluconate dehydrogenase, decarboxylating, putative	IC50	=	5800.0	nM	5.24	Inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase	21236668

PubMed	DOI	Target Context	# Activities
22269276	10.1016/j.bmc.2011.12.050	Unchecked	2
21236668	10.1016/j.bmcl.2010.12.066	Glucose-6-phosphate isomerase	1
21236668	10.1016/j.bmcl.2010.12.066	6-phosphogluconate dehydrogenase, decarboxylating, putative	1

Data from ChEMBL 36 via Core Engine