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Compound Detail

CHEMBL55959

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Cc1cccc(NC(P(=O)(O)O)P(=O)(O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55959
Phase Preclinical
Structure Type MOL
InChI Key PUHGLMILUJLANU-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

282.1
MW (Da)
0.44
ALogP
4
HBA
5
HBD
140.0
PSA (Ų)
0.50
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 C7H12N2O6P2
MW 282.13
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.71

Activity Summary

IC50 10 meas. best 5.89
Ki 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.92 6.92 120.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.89 5.89 1288.2 2
Squalene synthase
CHEMBL3338
 IC50 5.89 5.89 1290.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.735 12000.0 4
Entamoeba histolytica
CHEMBL612853
 IC50 4.19 4.19 64000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 120.0 nM 6.92 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Squalene synthase IC50 = 1290.0 nM 5.89 Inhibitory activity against Leishmania major Farnesyl-diphosphatesynthase (FPP s... 14695831
Farnesyl pyrophosphate synthase IC50 = 1300.0 nM 5.89 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 1288.25 nM 5.89 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Unchecked IC50 = 12000.0 nM 4.92 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 12022.64 nM 4.92 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
Unchecked IC50 = 28000.0 nM 4.55 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 28183.83 nM 4.55 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309
Entamoeba histolytica IC50 = 64000.0 nM 4.19 In vitro growth inhibition against Entamoeba histolytica 14695831
Entamoeba histolytica IC50 = 64000.0 nM 4.19 Antimicrobial activity against Entamoeba histolytica 20185316

Literature References

PubMed DOI Target Context # Activities
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
17149863 10.1021/jm060492b Escherichia coli 3
15161194 10.1021/jf049843q Glutamine synthetase 3
17474756 10.1021/jf0701032 Pyrroline-5-carboxylate reductase 2
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 Squalene synthase 1
12086477 10.1021/jm010279+ Rattus norvegicus 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