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Compound Detail

CHEMBL55810

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

Basic Information

ChEMBL ID CHEMBL55810
Phase Preclinical
Structure Type MOL
InChI Key AFHBJHZWUKBVNT-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.69
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.23
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H32O7P2
MW 374.35
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.47

Activity Summary

IC50 12 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.7 5.684 1995.3 5
Unchecked
CHEMBL612545
 IC50 5.4 5.395 3981.1 2
Trypanosoma cruzi
CHEMBL368
 IC50 4.27 4.27 53500.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 4.13 4.13 74000.0 3
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Growth inhibition of Plasmodium falciparum 19053772
Plasmodium falciparum IC50 = 2000.0 nM 5.7 Antimicrobial activity against Plasmodium falciparum 20185316
Plasmodium falciparum IC50 = 2100.0 nM 5.68 Growth inhibition of Plasmodium falciparum 19053772
Plasmodium falciparum IC50 = 2120.0 nM 5.67 In vitro growth inhibition against Plasmodium falciparum 14695831
Plasmodium falciparum IC50 = 2120.0 nM 5.67 Antiparasitic activity against Plasmodium falciparum 3D7 infected in human eryth... 33522236
Unchecked IC50 = 3981.07 nM 5.4 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Unchecked IC50 = 4100.0 nM 5.39 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Trypanosoma cruzi IC50 = 53500.0 nM 4.27 In vitro antiparasitic activity against Trypanosoma cruzi (amastigotes) 11277521
Entamoeba histolytica IC50 = 74000.0 nM 4.13 In vitro growth inhibition against Entamoeba histolytica 14695831
Entamoeba histolytica IC50 = 74000.0 nM 4.13 Antimicrobial activity against Entamoeba histolytica 20185316
Entamoeba histolytica IC50 = 74000.0 nM 4.13 Antiparasitic activity against Entamoeba histolytica trophozoites assessed as pa... 33522236
Farnesyl pyrophosphate synthase IC50 = 100000.0 nM 4.0 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831

Literature References

PubMed DOI Target Context # Activities
12951099 10.1016/s0960-894x(03)00663-2 Trypanosoma cruzi 2
14695831 10.1021/jm030084x ADMET 2
19053772 10.1021/jm8009074 Unchecked 2
19053772 10.1021/jm8009074 Plasmodium falciparum 2
14695831 10.1021/jm030084x Entamoeba histolytica 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x KB 1
14695831 10.1021/jm030084x Farnesyl pyrophosphate synthase 1
11277521 10.1016/s0960-894x(01)00057-9 Trypanosoma cruzi 1
17149863 10.1021/jm060492b Escherichia coli 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
20185316 10.1016/j.bmc.2010.01.068 Entamoeba histolytica 1
33522236 10.1021/acs.jmedchem.0c01292 Plasmodium falciparum 1
33522236 10.1021/acs.jmedchem.0c01292 Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine