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

CHEMBL2316879

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(O)CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316879
Phase Preclinical
Structure Type MOL
InChI Key MNPZQUQRMCXSTL-WTKPLQERSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
1.38
ALogP
6
HBA
3
HBD
98.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9NO5S2
MW 311.34
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.99

Activity Summary

IC50 4 meas. best 5.51
Ki 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL4091
 IC50 5.51 5.435 3100.0 2
Malate dehydrogenase
CHEMBL4255
 IC50 5.33 5.075 4700.0 2
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL4091
 Ki 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 3100.0 nM 5.51 Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before re... 24890653
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 4400.0 nM 5.36 Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before re... 24890653
Malate dehydrogenase IC50 = 4700.0 nM 5.33 Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initia... 24890653
1-deoxy-D-xylulose 5-phosphate reductoisomerase Ki = 7700.0 nM 5.11 Uncompetitive inhibition of His-tagged Escherichia coli DXR at 1 to 8 uM pre-inc... 24890653
Malate dehydrogenase IC50 = 15000.0 nM 4.82 Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initia... 24890653

Literature References

PubMed DOI Target Context # Activities
24890653 10.1016/j.bmc.2014.05.004 1-deoxy-D-xylulose 5-phosphate reductoisomerase 6
24890653 10.1016/j.bmc.2014.05.004 Malate dehydrogenase 2
23302067 10.1021/jm3014844 L-lactate dehydrogenase A chain 1
24890653 10.1016/j.bmc.2014.05.004 No relevant target 1

Data from ChEMBL 36 via Core Engine