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Compound Detail

CHEMBL12852

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

Basic Information

ChEMBL ID CHEMBL12852
Phase Preclinical
Structure Type MOL
InChI Key ZXCIEWBDUAPBJF-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

551.8
MW (Da)
6.40
ALogP
7
HBA
0
HBD
94.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
27
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H58NO7P
MW 551.75
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 0.61

Activity Summary

EC50 5 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 EC50 9.66 8.8533 0.2 3
Rattus norvegicus
CHEMBL376
 EC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus EC50 = 0.22 nM 9.66 In vitro platelet aggregating activity in washed rabbit platelets 4020830
Oryctolagus cuniculus EC50 = 0.22 nM 9.66 Compound was tested in vitro for its ability to aggregate washed rabbit platelet... 3572968
Rattus norvegicus EC50 = 16.0 nM 7.8 Tested for the molar concentration required to cause 50% of maximum aggregation 6471071
Oryctolagus cuniculus EC50 = 57.0 nM 7.24 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
4038418 10.1021/jm00379a015 Homo sapiens 3
4020830 10.1021/jm00146a019 Cavia porcellus 2
3572968 10.1021/jm00388a008 Cavia porcellus 2
6471071 10.1021/jm00375a016 Rattus norvegicus 2
3950913 10.1021/jm00153a005 Oryctolagus cuniculus 2
4020830 10.1021/jm00146a019 Oryctolagus cuniculus 1
3572968 10.1021/jm00388a008 Rattus norvegicus 1
6471071 10.1021/jm00375a016 Oryctolagus cuniculus 1
6471071 10.1021/jm00375a016 Unchecked 1
3950913 10.1021/jm00153a005 Rattus norvegicus 1
3950913 10.1021/jm00153a005 Unchecked 1
4038418 10.1021/jm00379a015 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine