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

CHEMBL56011

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
CCC(C)CNC(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56011
Phase Preclinical
Structure Type MOL
InChI Key ODVPKSLIYNODOK-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

261.1
MW (Da)
0.26
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H17NO6P2
MW 261.15
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.35

Activity Summary

IC50 15 meas. best 6.44
Ki 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.47 7.47 34.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.44 6.44 360.0 2
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 6.44 6.44 360.0 1
Unchecked
CHEMBL612545
 IC50 5.05 4.8825 8912.5 4
HFF
CHEMBL614071
 IC50 4.44 4.44 36600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 34.0 nM 7.47 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 360.0 nM 6.44 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831
Farnesyl pyrophosphate synthase IC50 = 360.0 nM 6.44 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 363.08 nM 6.44 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Unchecked IC50 = 9000.0 nM 5.05 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 8912.51 nM 5.05 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
Unchecked IC50 = 19000.0 nM 4.72 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 19498.45 nM 4.71 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309
HFF IC50 = 36600.0 nM 4.44 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119

Literature References

PubMed DOI Target Context # Activities
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
14695831 10.1021/jm030084x Entamoeba histolytica 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x KB 1
14695831 10.1021/jm030084x ADMET 1
14695831 10.1021/jm030084x Farnesyl pyrophosphate synthase 1
15857119 10.1021/jm040132t HFF 1
15857119 10.1021/jm040132t KB 1
15857119 10.1021/jm040132t ADMET 1
16970405 10.1021/jm060280e MCF7 1
16970405 10.1021/jm060280e NCI-H460 1
16970405 10.1021/jm060280e SF-268 1
17149863 10.1021/jm060492b Escherichia coli 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
20185316 10.1016/j.bmc.2010.01.068 Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine