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Compound Detail

CHEMBL299717

(PROPYLAMINO)METHYLENEDIPHOSPHONIC ACID
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CCCNC(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299717
Name (PROPYLAMINO)METHYLENEDIPHOSPHONIC ACID
Phase Preclinical
Structure Type MOL
InChI Key UOKUTISKLHJRGG-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

233.1
MW (Da)
-0.38
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.41
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 C4H13NO6P2
MW 233.10
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.07

Activity Summary

IC50 12 meas. best 5.78
Ki 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.8 6.8 160.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.78 5.775 1659.6 2
Dictyostelium discoideum
CHEMBL612373
 IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.6025 18000.0 4
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 4.32 4.32 47700.0 1
HFF
CHEMBL614071
 IC50 4.16 4.16 69250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 160.0 nM 6.8 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 1659.59 nM 5.78 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Farnesyl pyrophosphate synthase IC50 = 1700.0 nM 5.77 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Dictyostelium discoideum IC50 = 4000.0 nM 5.4 Cytotoxicity to Dictyostelium discoideum 16392806
Unchecked IC50 = 18000.0 nM 4.75 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 18197.01 nM 4.74 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
Unchecked IC50 = 35000.0 nM 4.46 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 34673.69 nM 4.46 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 47700.0 nM 4.32 Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... 16162013
HFF IC50 = 69250.0 nM 4.16 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119

Literature References

PubMed DOI Target Context # Activities
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 2
16392806 10.1021/jm0582625 Hexokinase 2
16162013 10.1021/jm058220g KB 1
31296439 10.1016/j.bmc.2019.07.004 Trypanosoma cruzi 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
16392806 10.1021/jm0582625 Dictyostelium discoideum 1
16392806 10.1021/jm0582625 ADMET 1
16392806 10.1021/jm0582625 KB 1
15857119 10.1021/jm040132t ADMET 1
15857119 10.1021/jm040132t KB 1
15857119 10.1021/jm040132t HFF 1
14695831 10.1021/jm030084x KB 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine