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Compound Detail

CHEMBL299491

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

Basic Information

ChEMBL ID CHEMBL299491
Phase Preclinical
Structure Type MOL
InChI Key QGLGFSYSGKZIMF-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

248.1
MW (Da)
0.18
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H14O7P2
MW 248.11
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.46

Activity Summary

IC50 10 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 4.9 4.9 12700.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.25 4.2467 56700.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.0 4.0 99800.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 4.0 4.0 99800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 12700.0 nM 4.9 Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... 16162013
Plasmodium falciparum IC50 = 56700.0 nM 4.25 In vitro growth inhibition against Plasmodium falciparum 14695831
Plasmodium falciparum IC50 = 56700.0 nM 4.25 Inhibition of Plasmodium falciparum 3D7 in erythrocytes 11300872
Plasmodium falciparum IC50 = 57000.0 nM 4.24 Antimicrobial activity against Plasmodium falciparum 20185316
Trypanosoma brucei rhodesiense IC50 = 99800.0 nM 4.0 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei rhodesiense IC50 = 100000.0 nM 4.0 Predicted pIC50 against Trypomastigotes Brucei rhodesiense. 12086478
Trypanosoma brucei IC50 = 99800.0 nM 4.0 Inhibition of Trypanosoma rhodesiense (strain STIB900) was determined using bloo... 11300872

Literature References

PubMed DOI Target Context # Activities
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 2
12086478 10.1021/jm0102809 Trypanosoma brucei rhodesiense 2
11300872 10.1021/jm0002578 Leishmania donovani 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
16162013 10.1021/jm058220g KB 1
15857119 10.1021/jm040132t ADMET 1
15857119 10.1021/jm040132t KB 1
15857119 10.1021/jm040132t HFF 1
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1
11300872 10.1021/jm0002578 Plasmodium falciparum 1
11300872 10.1021/jm0002578 Trypanosoma cruzi 1
11300872 10.1021/jm0002578 Trypanosoma brucei 1
14695831 10.1021/jm030084x Farnesyl pyrophosphate synthase 1
14695831 10.1021/jm030084x ADMET 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