Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL52761

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCC(O)(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52761
Phase Preclinical
Structure Type MOL
InChI Key RUPZRJCPTQGQRU-UHFFFAOYSA-N
8
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

234.1
MW (Da)
-0.21
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.42
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 C4H12O7P2
MW 234.08
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.48

Activity Summary

IC50 19 meas. best 6.11
Ki 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.11 6.105 780.0 2
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 5.3 5.3 5040.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.26 5.26 5530.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 5.04 5.04 9100.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.67 4.67 21400.0 2
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 4.67 4.67 21500.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 4.37 4.37 42830.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.04 4.04 91201.1 2
Trypanosoma brucei
CHEMBL612849
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 780.0 nM 6.11 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Unchecked IC50 = 794.33 nM 6.1 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Farnesyl pyrophosphate synthase Ki = 5040.0 nM 5.3 Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFP... 12951099
Plasmodium falciparum IC50 = 5530.0 nM 5.26 Antiparasitic activity against Plasmodium falciparum 3D7 infected in human eryth... 33522236
Toxoplasma gondii IC50 = 9100.0 nM 5.04 Inhibition of Toxoplasma gondii tachyzoites in human foreskin fibroblast monolay... 11300872
Trypanosoma cruzi IC50 = 21400.0 nM 4.67 Inhibitory concentration against Trypanosoma cruzi (amastigotes) 12951099
Trypanosoma cruzi IC50 = 21400.0 nM 4.67 In vitro antiparasitic activity against Trypanosoma cruzi (amastigotes) 11277521
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 21500.0 nM 4.67 Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... 16162013
Farnesyl pyrophosphate synthase IC50 = 42830.0 nM 4.37 Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase 12951099
Trypanosoma brucei rhodesiense IC50 = 92000.0 nM 4.04 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei rhodesiense IC50 = 91201.08 nM 4.04 Predicted pIC50 against Trypomastigotes Brucei rhodesiense. 12086478
Trypanosoma brucei IC50 = 92000.0 nM 4.04 Inhibition of Trypanosoma rhodesiense (strain STIB900) was determined using bloo... 11300872

Literature References

PubMed DOI Target Context # Activities
12951099 10.1016/s0960-894x(03)00663-2 Farnesyl pyrophosphate synthase 3
12951099 10.1016/s0960-894x(03)00663-2 Trypanosoma cruzi 2
19053772 10.1021/jm8009074 Plasmodium falciparum 2
19053772 10.1021/jm8009074 Unchecked 2
11277521 10.1016/s0960-894x(01)00057-9 Trypanosoma cruzi 2
12086478 10.1021/jm0102809 Trypanosoma brucei rhodesiense 2
11300872 10.1021/jm0002578 Trypanosoma brucei 1
11300872 10.1021/jm0002578 Toxoplasma gondii 1
11300872 10.1021/jm0002578 Trypanosoma cruzi 1
11300872 10.1021/jm0002578 Leishmania donovani 1
11300872 10.1021/jm0002578 Plasmodium falciparum 1
14695831 10.1021/jm030084x Entamoeba histolytica 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x KB 1
14695831 10.1021/jm030084x ADMET 1
14695831 10.1021/jm030084x Farnesyl pyrophosphate synthase 1
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1
12086478 10.1021/jm0102809 ADMET 1
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 1
33522236 10.1021/acs.jmedchem.0c01292 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine