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Compound Detail

CHEMBL56556

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O=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56556
Phase Preclinical
Structure Type MOL
InChI Key DNTYYKAZXNGNBX-UHFFFAOYSA-N
7
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.1
MW (Da)
0.23
ALogP
3
HBA
5
HBD
135.3
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 C8H12O7P2
MW 282.12
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.17

Activity Summary

IC50 27 meas. best 6.2
Ki 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.52 6.25 302.6 3
Unchecked
CHEMBL612545
 IC50 6.2 6.18 631.0 2
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.79 5.255 1626.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.11 5.056 7700.0 5
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.67 4.67 21300.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 4.67 4.67 21300.0 1
Inositol monophosphatase 1
CHEMBL4505
 IC50 4.42 4.42 38000.0 1
HFF
CHEMBL614071
 IC50 4.04 4.04 90230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 302.6 nM 6.52 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase Ki = 367.9 nM 6.43 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Unchecked IC50 = 630.96 nM 6.2 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Unchecked IC50 = 690.0 nM 6.16 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Farnesyl pyrophosphate synthase Ki = 1600.0 nM 5.8 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 1626.0 nM 5.79 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase IC50 = 2099.0 nM 5.68 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Plasmodium falciparum IC50 = 7700.0 nM 5.11 Inhibition of Plasmodium falciparum 3D7 in erythrocytes 11300872
Plasmodium falciparum IC50 = 7700.0 nM 5.11 In vitro growth inhibition against Plasmodium falciparum 14695831
Plasmodium falciparum IC50 = 8000.0 nM 5.1 Antimicrobial activity against Plasmodium falciparum 20185316
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Growth inhibition of Plasmodium falciparum 19053772
Plasmodium falciparum IC50 = 11000.0 nM 4.96 Growth inhibition of Plasmodium falciparum 19053772
Farnesyl pyrophosphate synthase IC50 = 16595.87 nM 4.78 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Farnesyl pyrophosphate synthase IC50 = 17000.0 nM 4.77 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Trypanosoma brucei rhodesiense IC50 = 21300.0 nM 4.67 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei rhodesiense IC50 = 21379.62 nM 4.67 Predicted pIC50 against Trypomastigotes Brucei rhodesiense. 12086478
Trypanosoma brucei IC50 = 21300.0 nM 4.67 Inhibition of Trypanosoma rhodesiense (strain STIB900) was determined using bloo... 11300872
Inositol monophosphatase 1 IC50 = 38000.0 nM 4.42 Concentration required for 50% inhibition of Inositol monophosphatase -
HFF IC50 = 90230.0 nM 4.04 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119

Literature References

PubMed DOI Target Context # Activities
18327899 10.1021/jm7015733 Farnesyl pyrophosphate synthase 4
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
12086478 10.1021/jm0102809 Trypanosoma brucei rhodesiense 2
17535895 10.1073/pnas.0702254104 Unchecked 2
18789701 10.1016/j.bmc.2008.08.047 Unchecked 2
11300872 10.1021/jm0002578 Trypanosoma cruzi 2
19053772 10.1021/jm8009074 Unchecked 2
19053772 10.1021/jm8009074 Plasmodium falciparum 2
14695831 10.1021/jm030084x ADMET 1
14695831 10.1021/jm030084x KB 1
14695831 10.1021/jm030084x Unchecked 1
11300872 10.1021/jm0002578 Trypanosoma brucei 1
11300872 10.1021/jm0002578 Leishmania donovani 1
24378711 10.1016/j.ejmech.2013.11.028 Human immunodeficiency virus type 1 integrase 1
14695831 10.1021/jm030084x Entamoeba histolytica 1
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1
12086478 10.1021/jm0102809 ADMET 1
15857119 10.1021/jm040132t HFF 1
12086478 10.1021/jm0102809 KB 1

Data from ChEMBL 36 via Core Engine