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

CHEMBL114269

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
CC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114269
Phase Preclinical
Structure Type MOL
InChI Key KQWSEXYWBMLBQI-RNFRBKRXSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

315.2
MW (Da)
-1.54
ALogP
8
HBA
4
HBD
168.7
PSA (Ų)
0.19
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H14NO10P
MW 315.17
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 1.05

Activity Summary

Ki 6 meas. best 7.1
IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
6-phosphogluconate dehydrogenase, decarboxylating, putative
CHEMBL1770043
 Ki 7.1 7.1 80.0 1
6-phosphogluconate dehydrogenase, decarboxylating
CHEMBL3404
 Ki 7.1 6.77 80.0 2
Unchecked
CHEMBL612545
 Ki 7.1 7.1 80.0 1
6-phosphogluconate dehydrogenase, decarboxylating
CHEMBL1169597
 Ki 6.44 6.44 360.0 2
Arabinose 5-phosphate isomerase KdsD
CHEMBL1770042
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
6-phosphogluconate dehydrogenase, decarboxylating Ki = 80.0 nM 7.1 Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma bruc... 15189039
Unchecked Ki = 80.0 nM 7.1 Inhibition of Trypanosoma brucei 6PGDH expressed in Escherichia coli by spectros... 20598892
6-phosphogluconate dehydrogenase, decarboxylating, putative Ki = 80.0 nM 7.1 Inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase 21236668
6-phosphogluconate dehydrogenase, decarboxylating Ki = 360.0 nM 6.44 Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver 15189039
6-phosphogluconate dehydrogenase, decarboxylating Ki = 360.0 nM 6.44 Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy 20598892
6-phosphogluconate dehydrogenase, decarboxylating Ki = 360.0 nM 6.44 Inhibition of sheep 6-phosphogluconate dehydrogenase 21236668
Arabinose 5-phosphate isomerase KdsD IC50 = 7000.0 nM 5.16 Inhibition of Francisella tularensis N-terminal hexahistidine-tagged arabinose p... 21236668

Literature References

PubMed DOI Target Context # Activities
15189039 10.1021/jm031066i 6-phosphogluconate dehydrogenase, decarboxylating 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
21236668 10.1016/j.bmcl.2010.12.066 NON-PROTEIN TARGET 1
21236668 10.1016/j.bmcl.2010.12.066 6-phosphogluconate dehydrogenase, decarboxylating 1
21236668 10.1016/j.bmcl.2010.12.066 L6 1
21236668 10.1016/j.bmcl.2010.12.066 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine