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Compound Detail

CHEMBL1235112

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O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1235112
Phase Preclinical
Structure Type MOL
InChI Key XPYBSIWDXQFNMH-UYFOZJQFSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

340.1
MW (Da)
-3.14
ALogP
8
HBA
7
HBD
211.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H14O12P2
MW 340.11
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 1.20

Activity Summary

Ki 5 meas. best 4.82
IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fructose-bisphosphate aldolase, glycosomal
CHEMBL4916
 IC50 5.0 5.0 10000.0 1
Fructose-bisphosphate aldolase A
CHEMBL4695
 IC50 4.89 4.89 13000.0 1
Fructose-bisphosphate aldolase A
CHEMBL4695
 Ki 4.82 4.82 15000.0 1
Fructose-bisphosphate aldolase
CHEMBL1287618
 Ki 4.77 4.77 17000.0 1
Fructose-bisphosphate aldolase
CHEMBL1287620
 Ki 4.68 4.68 21000.0 1
Fructose-bisphosphate aldolase class II
CHEMBL1287621
 Ki 4.26 4.26 55000.0 1
Fructose-bisphosphate aldolase
CHEMBL1287619
 Ki 4.07 4.07 85000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fructose-bisphosphate aldolase, glycosomal IC50 = 10000.0 nM 5.0 Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate a... 24900268
Fructose-bisphosphate aldolase A IC50 = 13000.0 nM 4.89 Inhibition of rabbit muscle FBA assessed as inhibition of FBP cleavage by spectr... 24900268
Fructose-bisphosphate aldolase A Ki = 15000.0 nM 4.82 Inhibition of rabbit muscle zinc dependent class 1 Fba expressed in Escherichia ... 20929256
Fructose-bisphosphate aldolase Ki = 17000.0 nM 4.77 Inhibition of Helicobacter pylori recombinant zinc dependent class 2 Fba express... 20929256
Fructose-bisphosphate aldolase Ki = 21000.0 nM 4.68 Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba 20929256
Fructose-bisphosphate aldolase class II Ki = 55000.0 nM 4.26 Inhibition of Yersinia pestis zinc dependent class 2 Fba expressed in Escherichi... 20929256
Fructose-bisphosphate aldolase Ki = 85000.0 nM 4.07 Inhibition of Candida albicans zinc dependent class 2 Fba 20929256

Literature References

PubMed DOI Target Context # Activities
20929256 10.1021/jm1009814 Fructose-bisphosphate aldolase 3
20929256 10.1021/jm1009814 Fructose-bisphosphate aldolase A 1
20929256 10.1021/jm1009814 Fructose-bisphosphate aldolase class II 1
24900268 10.1021/ml200129s Fructose-bisphosphate aldolase, glycosomal 1
24900268 10.1021/ml200129s Fructose-bisphosphate aldolase A 1
24374270 10.1016/j.bmcl.2013.12.028 Pyruvate kinase PKM 1

Data from ChEMBL 36 via Core Engine