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Compound Detail

CHEMBL258994

DIGERANYL BISPHOSPHONATE
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CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258994
Name DIGERANYL BISPHOSPHONATE
Phase Preclinical
Structure Type MOL
InChI Key SQERRIVHBWCION-IWGRKNQJSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
6.20
ALogP
2
HBA
4
HBD
115.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H38O6P2
MW 448.48
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 0.90

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 6.7 6.3875 200.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Geranylgeranyl pyrophosphate synthase IC50 = 200.0 nM 6.7 Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria 17905588
Geranylgeranyl pyrophosphate synthase IC50 = 200.0 nM 6.7 Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria 18308574
Geranylgeranyl pyrophosphate synthase IC50 = 200.0 nM 6.7 Inhibition of recombinant GGDPS (unknown origin) assessed as decrease in radiola... 24726306
Geranylgeranyl pyrophosphate synthase IC50 = 410.0 nM 6.39 Inhibition of human recombinant N-terminal His6 tagged GGPPS expressed in Escher... 22390415
Geranylgeranyl pyrophosphate synthase IC50 = 430.0 nM 6.37 Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli B... 30016091
Geranylgeranyl pyrophosphate synthase IC50 = 590.0 nM 6.23 Inhibition of human N-terminal His6-tagged GGPPS Y246D mutant expressed in Esche... 30016091
Geranylgeranyl pyrophosphate synthase IC50 = 980.0 nM 6.01 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762
Geranylgeranyl pyrophosphate synthase IC50 = 1000.0 nM 6.0 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762

Literature References

PubMed DOI Target Context # Activities
24726306 10.1016/j.bmc.2014.03.014 Geranylgeranyl pyrophosphate synthase 5
17905588 10.1016/j.bmc.2007.09.029 Geranylgeranyl pyrophosphate synthase 2
18308574 10.1016/j.bmc.2008.02.016 Geranylgeranyl pyrophosphate synthase 2
18308574 10.1016/j.bmc.2008.02.016 K562 2
18800762 10.1021/jm800325y Geranylgeranyl pyrophosphate synthase 2
22390415 10.1021/jm201657x Farnesyl pyrophosphate synthase 2
30016091 10.1021/acs.jmedchem.8b00886 Geranylgeranyl pyrophosphate synthase 2
22390415 10.1021/jm201657x Geranylgeranyl pyrophosphate synthase 1
23477945 10.1016/j.bmc.2013.02.006 Farnesyl pyrophosphate synthase 1
24726306 10.1016/j.bmc.2014.03.014 Farnesyl pyrophosphate synthase 1
30016091 10.1021/acs.jmedchem.8b00886 Farnesyl pyrophosphate synthase 1
30016091 10.1021/acs.jmedchem.8b00886 RPMI-8226 1

Data from ChEMBL 36 via Core Engine