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Compound Detail

CHEMBL168094

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CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168094
Phase Preclinical
Structure Type MOL
InChI Key WNCMKZYTLBIUSK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
4.06
ALogP
7
HBA
0
HBD
94.1
PSA (Ų)
0.11
QED
0
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H46NO7P
MW 467.58
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 0.73

Activity Summary

EC50 2 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 EC50 9.35 7.995 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus EC50 = 0.45 nM 9.35 Compound was tested in vitro for its ability to aggregate washed rabbit platelet... 3572968
Oryctolagus cuniculus EC50 = 230.0 nM 6.64 Compound was tested in vitro for its ability to aggregate platelet-rich plasma (... 3572968

Literature References

PubMed DOI Target Context # Activities
3572968 10.1021/jm00388a008 Oryctolagus cuniculus 3
3572968 10.1021/jm00388a008 Cavia porcellus 2
3572968 10.1021/jm00388a008 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine