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Compound Detail

CHEMBL298852

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CCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298852
Phase Preclinical
Structure Type MOL
InChI Key SXBDBOGSDLDYIY-UHFFFAOYSA-N
10
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
2.52
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H26O7P2
MW 332.27
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.54

Activity Summary

IC50 18 meas. best 6.55
Ki 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toxoplasma gondii
CHEMBL612888
 IC50 6.55 6.55 280.0 1
HFF
CHEMBL614071
 IC50 6.55 6.05 280.0 4
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.48 6.48 330.0 1
Farnesyl pyrophosphate synthase
CHEMBL2150832
 Ki 6.48 6.48 330.0 1
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 5.85 5.85 1400.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.47 5.47 3388.4 2
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 5.47 5.47 3420.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.28 5.28 5230.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.1 5.1 7943.3 2
Entamoeba histolytica
CHEMBL612853
 IC50 4.96 4.96 11000.0 3
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toxoplasma gondii IC50 = 280.0 nM 6.55 Antiparasitic activity against Toxoplasma gondii tachyzoites infected in human f... 33522236
HFF IC50 = 280.0 nM 6.55 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119
Farnesyl pyrophosphate synthase Ki = 330.0 nM 6.48 Inhibition of recombinant Leishmania major FPPS expressed in Escherichia coli BL... 32979487
Farnesyl pyrophosphate synthase Ki = 330.0 nM 6.48 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
HFF IC50 = 1100.0 nM 5.96 Inhibitory concentration against the growth of Toxoplasma gondii overexpressing ... 15857119
HFF IC50 = 1200.0 nM 5.92 Inhibitory concentration against the growth of Toxoplasma gondii overexpressing ... 15857119
Geranylgeranyl pyrophosphate synthase IC50 = 1400.0 nM 5.85 Inhibitory activity against the human recombinant geranylgeranyl diphosphate syn... 12014956
HFF IC50 = 1700.0 nM 5.77 Inhibitory concentration against the growth of Toxoplasma gondii overexpressing ... 15857119
Farnesyl pyrophosphate synthase IC50 = 3420.0 nM 5.47 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831
Farnesyl pyrophosphate synthase IC50 = 3400.0 nM 5.47 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 3388.44 nM 5.47 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Plasmodium falciparum IC50 = 5230.0 nM 5.28 In vitro growth inhibition against Plasmodium falciparum 14695831
Plasmodium falciparum IC50 = 5230.0 nM 5.28 Antiparasitic activity against Plasmodium falciparum 3D7 infected in human eryth... 33522236
Trypanosoma brucei rhodesiense IC50 = 8000.0 nM 5.1 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei rhodesiense IC50 = 7943.28 nM 5.1 Log IC50 brucei Trypomastigotes 12086478
Entamoeba histolytica IC50 = 11000.0 nM 4.96 In vitro growth inhibition against Entamoeba histolytica 14695831
Entamoeba histolytica IC50 = 11000.0 nM 4.96 Antimicrobial activity against Entamoeba histolytica 20185316
Entamoeba histolytica IC50 = 11000.0 nM 4.96 Antiparasitic activity against Entamoeba histolytica trophozoites assessed as pa... 33522236
Unchecked IC50 = 20000.0 nM 4.7 Inhibitory activity against Entamoeba histolytica pyrophosphate-dependent phosph... 14695831

Literature References

PubMed DOI Target Context # Activities
14695831 10.1021/jm030084x Cricetinae gen. sp. 4
15857119 10.1021/jm040132t HFF 4
17149863 10.1021/jm060492b Escherichia coli 3
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
33522236 10.1021/acs.jmedchem.0c01292 Entamoeba histolytica 2
14695831 10.1021/jm030084x ADMET 2
12086478 10.1021/jm0102809 Trypanosoma brucei rhodesiense 2
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1
33522236 10.1021/acs.jmedchem.0c01292 Toxoplasma gondii 1
32979487 10.1016/j.bmcl.2020.127577 Farnesyl pyrophosphate synthase 1
20185316 10.1016/j.bmc.2010.01.068 Entamoeba histolytica 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
15857119 10.1021/jm040132t ADMET 1
15857119 10.1021/jm040132t KB 1
14695831 10.1021/jm030084x Unchecked 1
14695831 10.1021/jm030084x Farnesyl pyrophosphate synthase 1
14695831 10.1021/jm030084x KB 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x Entamoeba histolytica 1
12086478 10.1021/jm0102809 ADMET 1

Data from ChEMBL 36 via Core Engine