Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL494694

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494694
Phase Preclinical
Structure Type MOL
InChI Key PUCSJEGLZHMUSS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
2.62
ALogP
4
HBA
3
HBD
131.0
PSA (Ų)
0.23
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H33NO7P2
MW 437.41
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.16

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 6.6 6.575 251.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Geranylgeranyl pyrophosphate synthase IC50 = 251.19 nM 6.6 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762
Geranylgeranyl pyrophosphate synthase IC50 = 280.0 nM 6.55 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762

Literature References

PubMed DOI Target Context # Activities
18800762 10.1021/jm800325y Geranylgeranyl pyrophosphate synthase 2

Data from ChEMBL 36 via Core Engine