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Compound Detail

CHEMBL301065

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O=P(O)(O)C(Nc1cccnc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301065
Phase Preclinical
Structure Type MOL
InChI Key IFOAJHQSAXHBDS-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

268.1
MW (Da)
0.13
ALogP
4
HBA
5
HBD
140.0
PSA (Ų)
0.49
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 C6H10N2O6P2
MW 268.10
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.69

Activity Summary

IC50 11 meas. best 6.8
Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.82 7.82 15.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.8 6.8 158.5 2
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.7325 14000.0 4
HFF
CHEMBL614071
 IC50 4.38 4.38 41950.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 4.22 4.22 60000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 15.0 nM 7.82 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 160.0 nM 6.8 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831
Farnesyl pyrophosphate synthase IC50 = 160.0 nM 6.8 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 158.49 nM 6.8 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Unchecked IC50 = 14000.0 nM 4.85 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 14454.4 nM 4.84 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
Unchecked IC50 = 24000.0 nM 4.62 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 23988.33 nM 4.62 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309
HFF IC50 = 41950.0 nM 4.38 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119
Entamoeba histolytica IC50 = 60000.0 nM 4.22 In vitro growth inhibition against Entamoeba histolytica 14695831
Entamoeba histolytica IC50 = 60000.0 nM 4.22 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
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 Farnesyl pyrophosphate synthase 1
15857119 10.1021/jm040132t HFF 1
15857119 10.1021/jm040132t KB 1
15857119 10.1021/jm040132t ADMET 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