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Compound Detail

CHEMBL55358

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CC(N)CC(O)(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55358
Phase Preclinical
Structure Type MOL
InChI Key FNPLDQVMNZFNEG-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

249.1
MW (Da)
-1.27
ALogP
4
HBA
6
HBD
161.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C4H13NO7P2
MW 249.10
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.41

Activity Summary

IC50 13 meas. best 6.0
Ki 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.0 7.0 100.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.0 5.99 1000.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.11 5.11 7762.5 3
Trypanosoma brucei
CHEMBL612849
 IC50 5.11 5.11 7800.0 1
Unchecked
CHEMBL612545
 IC50 4.2 4.2 63000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 100.0 nM 7.0 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 1000.0 nM 6.0 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 1047.13 nM 5.98 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Trypanosoma brucei rhodesiense IC50 = 7800.0 nM 5.11 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei rhodesiense IC50 = 7762.47 nM 5.11 Predicted pIC50 against Trypomastigotes Brucei rhodesiense. 12086478
Trypanosoma brucei IC50 = 7800.0 nM 5.11 Inhibition of Trypanosoma rhodesiense (strain STIB900) was determined using bloo... 11300872
Trypanosoma brucei rhodesiense IC50 = 7800.0 nM 5.11 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 bloodstrea... 33522236
Unchecked IC50 = 63000.0 nM 4.2 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 63095.73 nM 4.2 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309

Literature References

PubMed DOI Target Context # Activities
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
12086478 10.1021/jm0102809 Trypanosoma brucei rhodesiense 2
14695831 10.1021/jm030084x KB 1
33522236 10.1021/acs.jmedchem.0c01292 Plasmodium falciparum 1
33522236 10.1021/acs.jmedchem.0c01292 Leishmania donovani 1
33522236 10.1021/acs.jmedchem.0c01292 Trypanosoma cruzi 1
33522236 10.1021/acs.jmedchem.0c01292 Trypanosoma brucei rhodesiense 1
20185316 10.1016/j.bmc.2010.01.068 Entamoeba histolytica 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
17149863 10.1021/jm060492b Escherichia coli 1
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1
12166945 10.1021/jm020819i Rattus norvegicus 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x Entamoeba histolytica 1
11300872 10.1021/jm0002578 Plasmodium falciparum 1
11300872 10.1021/jm0002578 Leishmania donovani 1
11300872 10.1021/jm0002578 Trypanosoma cruzi 1
11300872 10.1021/jm0002578 Trypanosoma brucei 1
12086478 10.1021/jm0102809 ADMET 1

Data from ChEMBL 36 via Core Engine