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Compound Detail

CHEMBL417932

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Nc1ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417932
Phase Preclinical
Structure Type MOL
InChI Key BRTBLZVYDKNGQX-UHFFFAOYSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

297.1
MW (Da)
-0.19
ALogP
4
HBA
6
HBD
161.3
PSA (Ų)
0.33
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 C8H13NO7P2
MW 297.14
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.23

Activity Summary

IC50 15 meas. best 4.4
Ki 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 5.38 5.38 4200.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.4 4.4 39810.7 2
Trypanosoma brucei
CHEMBL612849
 IC50 4.4 4.4 40000.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 4.37 4.365 43000.0 2
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 4.26 4.26 55000.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.17 4.17 68200.0 1
HFF
CHEMBL614071
 IC50 4.09 4.09 80340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 4200.0 nM 5.38 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Trypanosoma brucei rhodesiense IC50 = 40000.0 nM 4.4 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei rhodesiense IC50 = 39810.72 nM 4.4 Predicted pIC50 against Trypomastigotes Brucei rhodesiense. 12086478
Trypanosoma brucei IC50 = 40000.0 nM 4.4 Inhibition of Trypanosoma rhodesiense (strain STIB900) was determined using bloo... 11300872
Farnesyl pyrophosphate synthase IC50 = 43000.0 nM 4.37 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 43651.58 nM 4.36 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 55000.0 nM 4.26 Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... 16162013
Toxoplasma gondii IC50 = 68200.0 nM 4.17 Inhibition of Toxoplasma gondii tachyzoites in human foreskin fibroblast monolay... 11300872
HFF IC50 = 80340.0 nM 4.09 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
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 2
12086478 10.1021/jm0102809 Trypanosoma brucei rhodesiense 2
14695831 10.1021/jm030084x Plasmodium falciparum 1
20185316 10.1016/j.bmc.2010.01.068 Entamoeba histolytica 1
17149863 10.1021/jm060492b Escherichia coli 1
16162013 10.1021/jm058220g KB 1
15857119 10.1021/jm040132t ADMET 1
15857119 10.1021/jm040132t KB 1
15857119 10.1021/jm040132t HFF 1
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1
14695831 10.1021/jm030084x KB 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 Toxoplasma gondii 1
11300872 10.1021/jm0002578 Trypanosoma brucei 1
12086478 10.1021/jm0102809 ADMET 1

Data from ChEMBL 36 via Core Engine