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Compound Detail

CHEMBL55886

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O=P(O)(O)C(O)(Cc1ccncc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55886
Phase Preclinical
Structure Type MOL
InChI Key ZWHKKFUMEGWCKH-UHFFFAOYSA-N
6
Targets
27
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

283.1
MW (Da)
-0.37
ALogP
4
HBA
5
HBD
148.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H11NO7P2
MW 283.11
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.02

Activity Summary

IC50 17 meas. best 5.89
Ki 10 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.89 6.89 130.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.89 5.88 1300.0 2
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 5.87 5.87 1340.0 2
Hexokinase
CHEMBL4151
 Ki 5.55 5.1713 2800.0 8
HFF
CHEMBL614071
 IC50 5.46 5.46 3500.0 1
Unchecked
CHEMBL612545
 Ki 5.37 5.37 4300.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.99 4.59 10300.0 3
Hexokinase
CHEMBL4151
 IC50 4.9 4.9 12589.2 3
Unchecked
CHEMBL612545
 IC50 4.68 4.6725 20893.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 130.0 nM 6.89 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 1300.0 nM 5.89 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 1348.96 nM 5.87 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Farnesyl pyrophosphate synthase IC50 = 1340.0 nM 5.87 Inhibitory activity against FPPS in Leishmania major 16392806
Farnesyl pyrophosphate synthase IC50 = 1348.96 nM 5.87 Inhibitory activity against FPPS in Leishmania major 16392806
Hexokinase Ki = 2800.0 nM 5.55 Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose an... 17329254
Hexokinase Ki = 3300.0 nM 5.48 Inhibition of Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP an... 17329254
Hexokinase Ki = 3400.0 nM 5.47 Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of D-glucose, ... 17329254
HFF IC50 = 3500.0 nM 5.46 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119
Unchecked Ki = 4300.0 nM 5.37 Mixed-type inhibition of Trypanosoma cruzi epimastigotes hexokinase using D-gluc... 28161253
Hexokinase Ki = 4300.0 nM 5.37 Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose an... 17329254
Hexokinase Ki = 6000.0 nM 5.22 Inhibition of Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP an... 17329254
Trypanosoma cruzi IC50 = 10300.0 nM 4.99 Effect on glucose consumption in digitonin permeablized Trypanosoma cruzi 17329254
Hexokinase Ki = 10500.0 nM 4.98 Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D... 17329254
Hexokinase Ki = 11400.0 nM 4.94 Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D... 17329254
Hexokinase IC50 = 12700.0 nM 4.9 Inhibition of Trypanosoma cruzi hexokinase 17329254
Hexokinase IC50 = 12589.25 nM 4.9 Inhibitory activity against Trypanosoma cruzi hexokinase 16392806
Hexokinase IC50 = 12600.0 nM 4.9 Inhibitory activity against Trypanosoma cruzi hexokinase 16392806
Unchecked IC50 = 20892.96 nM 4.68 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309
Unchecked IC50 = 21000.0 nM 4.68 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309

Literature References

PubMed DOI Target Context # Activities
17329254 10.1074/jbc.m607286200 Trypanosoma cruzi 17
17329254 10.1074/jbc.m607286200 Hexokinase 9
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
16392806 10.1021/jm0582625 Farnesyl pyrophosphate synthase 2
16392806 10.1021/jm0582625 Hexokinase 2
15857119 10.1021/jm040132t KB 1
11300872 10.1021/jm0002578 Trypanosoma brucei 1
11300872 10.1021/jm0002578 Trypanosoma cruzi 1
28161253 10.1016/j.bmc.2017.01.034 Unchecked 1
16392806 10.1021/jm0582625 ADMET 1
16392806 10.1021/jm0582625 KB 1
15857119 10.1021/jm040132t ADMET 1
11300872 10.1021/jm0002578 Leishmania donovani 1
15857119 10.1021/jm040132t HFF 1
11300872 10.1021/jm0002578 Toxoplasma gondii 1
12086477 10.1021/jm010279+ Rattus norvegicus 1
14695831 10.1021/jm030084x KB 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine