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Compound Detail

CHEMBL3401159

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CO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401159
Phase Preclinical
Structure Type MOL
InChI Key OMPQJMDGDAAXPE-WDDATRMLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

234.1
MW (Da)
1.23
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H11O6P
MW 234.14
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.70

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 35.0 nM 7.46 Inhibition of human AChE at pH 8 26585276

Literature References

PubMed DOI Target Context # Activities
26585276 10.1016/j.bmc.2015.10.044 Acetylcholinesterase 2
25678014 10.1016/j.bmc.2015.01.028 Hormone-sensitive lipase 1

Data from ChEMBL 36 via Core Engine