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Compound Detail

CHEMBL56255

(PENTYLAMINO)METHYLENEDIPHOSPHONIC ACID
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CCCCCNC(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56255
Name (PENTYLAMINO)METHYLENEDIPHOSPHONIC ACID
Phase Preclinical
Structure Type MOL
InChI Key FQXJJCSAFHONGH-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

261.1
MW (Da)
0.41
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H17NO6P2
MW 261.15
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.16

Activity Summary

IC50 12 meas. best 6.46
Ki 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.48 7.48 33.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.46 6.46 346.7 2
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 6.46 6.46 350.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.32 5.31 4800.0 2
Unchecked
CHEMBL612545
 IC50 5.11 4.75 7762.5 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.3 4.3 50118.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 33.0 nM 7.48 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 350.0 nM 6.46 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831
Farnesyl pyrophosphate synthase IC50 = 350.0 nM 6.46 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 346.74 nM 6.46 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Plasmodium falciparum IC50 = 4800.0 nM 5.32 In vitro growth inhibition against Plasmodium falciparum 14695831
Plasmodium falciparum IC50 = 5000.0 nM 5.3 Antimicrobial activity against Plasmodium falciparum 20185316
Unchecked IC50 = 7800.0 nM 5.11 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 7762.47 nM 5.11 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
Unchecked IC50 = 41000.0 nM 4.39 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 40738.03 nM 4.39 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309
Trypanosoma brucei rhodesiense IC50 = 50600.0 nM 4.3 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei rhodesiense IC50 = 50118.72 nM 4.3 Predicted pIC50 against Trypomastigotes Brucei rhodesiense. 12086478

Literature References

PubMed DOI Target Context # Activities
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
12086478 10.1021/jm0102809 Trypanosoma brucei rhodesiense 2
12086478 10.1021/jm0102809 KB 1
12086478 10.1021/jm0102809 ADMET 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
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
20185316 10.1016/j.bmc.2010.01.068 Entamoeba histolytica 1
31296439 10.1016/j.bmc.2019.07.004 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine