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Compound Detail

CHEMBL55837

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

Basic Information

ChEMBL ID CHEMBL55837
Phase Preclinical
Structure Type MOL
InChI Key CRTLLTFVYOUDFN-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.47
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.19
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H36O7P2
MW 402.41
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 0.43

Activity Summary

IC50 8 meas. best 5.19
Ki 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.21 6.21 620.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.19 5.19 6456.5 2
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 5.19 5.19 6500.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.54 4.54 28800.0 2
Entamoeba histolytica
CHEMBL612853
 IC50 4.36 4.36 44000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 620.0 nM 6.21 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 6500.0 nM 5.19 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831
Farnesyl pyrophosphate synthase IC50 = 6500.0 nM 5.19 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 6456.54 nM 5.19 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Plasmodium falciparum IC50 = 28800.0 nM 4.54 In vitro growth inhibition against Plasmodium falciparum 14695831
Plasmodium falciparum IC50 = 29000.0 nM 4.54 Antimicrobial activity against Plasmodium falciparum 20185316
Entamoeba histolytica IC50 = 44000.0 nM 4.36 In vitro growth inhibition against Entamoeba histolytica 14695831
Entamoeba histolytica IC50 = 44000.0 nM 4.36 Antimicrobial activity against Entamoeba histolytica 20185316

Literature References

PubMed DOI Target Context # Activities
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
14695831 10.1021/jm030084x ADMET 2
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 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
16162013 10.1021/jm058220g KB 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

Data from ChEMBL 36 via Core Engine