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Compound Detail

CHEMBL1091856

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O=P(O)(O)C(O)(CCCCOc1nonc1S(=O)(=O)c1ccccc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1091856
Phase Preclinical
Structure Type MOL
InChI Key PSWFNEHHRVMWEJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

472.3
MW (Da)
0.45
ALogP
9
HBA
5
HBD
217.6
PSA (Ų)
0.23
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18N2O11P2S
MW 472.31
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene synthase
CHEMBL3815
 IC50 5.43 5.43 3710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene synthase IC50 = 3710.0 nM 5.43 Inhibition of squalene synthase in rat liver microsomes assessed as conversion o... 20299227

Literature References

PubMed DOI Target Context # Activities
20299227 10.1016/j.bmc.2010.02.058 Squalene synthase 5
20299227 10.1016/j.bmc.2010.02.058 Hydroxyapatite 2
20299227 10.1016/j.bmc.2010.02.058 Farnesyl pyrophosphate synthase 2
20299227 10.1016/j.bmc.2010.02.058 RAW264.7 1
20299227 10.1016/j.bmc.2010.02.058 PBMC 1

Data from ChEMBL 36 via Core Engine