Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL116018

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116018
Phase Preclinical
Structure Type MOL
InChI Key JJQQOJRGUHNREK-PWNYCUMCSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

231.1
MW (Da)
-2.68
ALogP
6
HBA
6
HBD
156.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C4H10NO8P
MW 231.10
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.09

Activity Summary

Ki 8 meas. best 8.0
IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
6-phosphogluconate dehydrogenase, decarboxylating, putative
CHEMBL1770043
 Ki 8.0 8.0 10.0 1
6-phosphogluconate dehydrogenase, decarboxylating
CHEMBL3404
 Ki 8.0 6.795 10.0 2
Unchecked
CHEMBL612545
 Ki 8.0 8.0 10.0 1
6-phosphogluconate dehydrogenase, decarboxylating
CHEMBL1169597
 Ki 5.59 5.59 2540.0 1
Arabinose 5-phosphate isomerase KdsD
CHEMBL1770042
 IC50 4.46 4.46 35000.0 1
Ribose-5-phosphate isomerase B
CHEMBL1770044
 Ki 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
6-phosphogluconate dehydrogenase, decarboxylating Ki = 10.0 nM 8.0 Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma bruc... 15189039
Unchecked Ki = 10.0 nM 8.0 Inhibition of Trypanosoma brucei 6PGDH expressed in Escherichia coli by spectros... 20598892
6-phosphogluconate dehydrogenase, decarboxylating, putative Ki = 10.0 nM 8.0 Inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase 21236668
6-phosphogluconate dehydrogenase, decarboxylating Ki = 2540.0 nM 5.59 Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver 15189039
6-phosphogluconate dehydrogenase, decarboxylating Ki = 2540.0 nM 5.59 Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy 20598892
Arabinose 5-phosphate isomerase KdsD IC50 = 35000.0 nM 4.46 Inhibition of Francisella tularensis N-terminal hexahistidine-tagged arabinose p... 21236668
Ribose-5-phosphate isomerase B Ki = 57000.0 nM 4.24 Inhibition of Mycobacterium tuberculosis rpiB 21236668

Literature References

PubMed DOI Target Context # Activities
15189039 10.1021/jm031066i 6-phosphogluconate dehydrogenase, decarboxylating 2
21236668 10.1016/j.bmcl.2010.12.066 Ribose-5-phosphate isomerase B 2
15189039 10.1021/jm031066i Unchecked 1
15189039 10.1021/jm031066i Trypanosoma brucei 1
15189039 10.1021/jm031066i Trypanosoma cruzi 1
15189039 10.1021/jm031066i Leishmania donovani 1
15189039 10.1021/jm031066i Plasmodium falciparum 1
15189039 10.1021/jm031066i L6 1
20598892 10.1016/j.bmc.2010.05.077 Unchecked 1
20598892 10.1016/j.bmc.2010.05.077 6-phosphogluconate dehydrogenase, decarboxylating 1
21236668 10.1016/j.bmcl.2010.12.066 6-phosphogluconate dehydrogenase, decarboxylating, putative 1
21236668 10.1016/j.bmcl.2010.12.066 Arabinose 5-phosphate isomerase KdsD 1
24680056 10.1016/j.bmc.2013.08.012 Unchecked 1
33249135 10.1016/j.bmcl.2020.127723 Unchecked 1

Data from ChEMBL 36 via Core Engine