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Compound Detail

CHEMBL416301

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

Basic Information

ChEMBL ID CHEMBL416301
Phase Preclinical
Structure Type MOL
InChI Key KKVZONPEMODBBG-UHFFFAOYSA-N
7
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
2.91
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.27
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H28O7P2
MW 346.30
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.52

Activity Summary

IC50 19 meas. best 7.16
Ki 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.16 5.78 70.0 2
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.13 6.13 740.0 1
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 6.04 5.7367 920.0 3
Plasmodium falciparum
CHEMBL364
 IC50 6.0 5.98 1000.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.7 5.7 1995.3 3
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.11 5.11 7762.5 2
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 5.11 5.11 7750.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 4.2 4.1967 63700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 70.0 nM 7.16 Inhibition of rat brain aSMase using HMU-PC as substrate incubated for 3 hrs by ... 33395289
Farnesyl pyrophosphate synthase Ki = 740.0 nM 6.13 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Geranylgeranyl pyrophosphate synthase IC50 = 920.0 nM 6.04 Inhibitory activity against the human recombinant geranylgeranyl diphosphate syn... 12014956
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antimicrobial activity against Plasmodium falciparum 20185316
Plasmodium falciparum IC50 = 1070.0 nM 5.97 In vitro growth inhibition against Plasmodium falciparum 14695831
Plasmodium falciparum IC50 = 1070.0 nM 5.97 Antiparasitic activity against Plasmodium falciparum 3D7 infected in human eryth... 33522236
Trypanosoma brucei rhodesiense IC50 = 2000.0 nM 5.7 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei rhodesiense IC50 = 1995.26 nM 5.7 Log IC50 brucei Trypomastigotes 12086478
Trypanosoma brucei rhodesiense IC50 = 2000.0 nM 5.7 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 bloodstrea... 33522236
Geranylgeranyl pyrophosphate synthase IC50 = 2511.89 nM 5.6 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762
Geranylgeranyl pyrophosphate synthase IC50 = 2690.0 nM 5.57 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762
Farnesyl pyrophosphate synthase IC50 = 7750.0 nM 5.11 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831
Farnesyl pyrophosphate synthase IC50 = 7800.0 nM 5.11 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 7762.47 nM 5.11 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Unchecked IC50 = 40000.0 nM 4.4 Inhibitory activity against Entamoeba histolytica pyrophosphate-dependent phosph... 14695831
Entamoeba histolytica IC50 = 63700.0 nM 4.2 In vitro growth inhibition against Entamoeba histolytica 14695831
Entamoeba histolytica IC50 = 63700.0 nM 4.2 Antiparasitic activity against Entamoeba histolytica trophozoites assessed as pa... 33522236
Entamoeba histolytica IC50 = 64000.0 nM 4.19 Antimicrobial activity against Entamoeba histolytica 20185316

Literature References

PubMed DOI Target Context # Activities
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
12086478 10.1021/jm0102809 Trypanosoma brucei rhodesiense 2
14695831 10.1021/jm030084x ADMET 2
18800762 10.1021/jm800325y Geranylgeranyl pyrophosphate synthase 2
18789701 10.1016/j.bmc.2008.08.047 Unchecked 2
33395289 10.1021/acs.jmedchem.0c01664 Unchecked 1
33522236 10.1021/acs.jmedchem.0c01292 Entamoeba histolytica 1
33522236 10.1021/acs.jmedchem.0c01292 Plasmodium falciparum 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
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
12086478 10.1021/jm0102809 KB 1

Data from ChEMBL 36 via Core Engine