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Compound Detail

CHEMBL55264

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

Basic Information

ChEMBL ID CHEMBL55264
Phase Preclinical
Structure Type MOL
InChI Key IJEGNOYPWRBKAE-UHFFFAOYSA-N
10
Targets
35
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

276.2
MW (Da)
0.96
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H18O7P2
MW 276.16
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.68

Activity Summary

IC50 31 meas. best 6.3
Ki 4 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.62 6.4233 240.0 3
Farnesyl diphosphate synthase
CHEMBL4752
 Ki 6.4 6.4 400.0 1
Plasmodium berghei
CHEMBL612653
 IC50 6.3 5.9867 500.0 3
Unchecked
CHEMBL612545
 IC50 6.2 6.2 630.0 2
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.18 5.594 660.0 5
Plasmodium falciparum
CHEMBL364
 IC50 5.9 5.6275 1258.9 4
Farnesyl diphosphate synthase
CHEMBL4752
 IC50 5.71 5.71 1940.0 1
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 5.23 5.23 5880.0 1
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 5.0 4.97 10000.0 3
Trypanosoma cruzi
CHEMBL368
 IC50 4.75 4.745 18000.0 4
HFF
CHEMBL614071
 IC50 4.6 4.6 25310.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 4.53 4.525 29500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 240.0 nM 6.62 Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFP... 12951099
Farnesyl diphosphate synthase Ki = 400.0 nM 6.4 Inhibition of Trypanosoma cruzi FPPS 18096393
Farnesyl pyrophosphate synthase Ki = 400.0 nM 6.4 Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS) 16143525
Plasmodium berghei IC50 = 500.0 nM 6.3 Inhibitory activity against Plasmodium berghei Ghana 14695831
Plasmodium berghei IC50 = 500.0 nM 6.3 Inhibitory activity against Plasmodium berghei W2 14695831
Farnesyl pyrophosphate synthase Ki = 560.0 nM 6.25 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Unchecked IC50 = 630.0 nM 6.2 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Unchecked IC50 = 630.96 nM 6.2 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Farnesyl pyrophosphate synthase IC50 = 660.0 nM 6.18 Inhibitory concentration against Trypanosoma brucei farnesyl pyrophosphate synth... 12951099
Plasmodium falciparum IC50 = 1258.93 nM 5.9 Growth inhibition of Plasmodium falciparum 19053772
Plasmodium falciparum IC50 = 1400.0 nM 5.85 Growth inhibition of Plasmodium falciparum 19053772
Farnesyl pyrophosphate synthase IC50 = 1940.0 nM 5.71 Inhibitory concentration against Trypanosoma cruzi farnesyl pyrophosphate syntha... 16143525
Farnesyl diphosphate synthase IC50 = 1940.0 nM 5.71 Inhibition of Trypanosoma cruzi FPPS 18096393
Farnesyl pyrophosphate synthase IC50 = 2370.0 nM 5.62 Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase 12951099
Plasmodium falciparum IC50 = 4000.0 nM 5.4 Antimicrobial activity against Plasmodium falciparum 20185316
Plasmodium berghei IC50 = 4340.0 nM 5.36 Inhibitory activity against Plasmodium berghei 3D7 14695831
Plasmodium falciparum IC50 = 4340.0 nM 5.36 In vitro growth inhibition against Plasmodium falciparum 14695831
Farnesyl pyrophosphate synthase IC50 = 5880.0 nM 5.23 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831
Farnesyl pyrophosphate synthase IC50 = 5888.44 nM 5.23 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Farnesyl pyrophosphate synthase IC50 = 5900.0 nM 5.23 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320

Literature References

PubMed DOI Target Context # Activities
14711309 10.1021/jm0303709 Unchecked 4
12951099 10.1016/s0960-894x(03)00663-2 Farnesyl pyrophosphate synthase 3
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
14695831 10.1021/jm030084x Plasmodium berghei 3
18096393 10.1016/j.bmc.2007.12.010 Farnesyl diphosphate synthase 2
18800762 10.1021/jm800325y Geranylgeranyl pyrophosphate synthase 2
16143525 10.1016/j.bmcl.2005.07.060 Farnesyl pyrophosphate synthase 2
19053772 10.1021/jm8009074 Unchecked 2
11277521 10.1016/s0960-894x(01)00057-9 Trypanosoma cruzi 2
19053772 10.1021/jm8009074 Plasmodium falciparum 2
14695831 10.1021/jm030084x ADMET 2
12951099 10.1016/s0960-894x(03)00663-2 Trypanosoma cruzi 2
14695831 10.1021/jm030084x Unchecked 1
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1
14695831 10.1021/jm030084x Farnesyl pyrophosphate synthase 1
15857119 10.1021/jm040132t HFF 1
35678759 10.1021/acs.jmedchem.2c00658 No relevant target 1
15857119 10.1021/jm040132t ADMET 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
16143525 10.1016/j.bmcl.2005.07.060 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine