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Compound Detail

CHEMBL55856

(ISOPENTYLAMINO)METHYLENEDIPHOSPHONIC ACID
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CC(C)CCNC(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55856
Name (ISOPENTYLAMINO)METHYLENEDIPHOSPHONIC ACID
Phase Preclinical
Structure Type MOL
InChI Key YEJDKVYILKPNIE-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

261.1
MW (Da)
0.26
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
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 0.19

Activity Summary

IC50 13 meas. best 6.31
Ki 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.33 7.33 47.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.31 6.31 489.8 2
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 6.08 6.08 830.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 4.43 4.43 36900.0 2
Unchecked
CHEMBL612545
 IC50 4.4 4.365 39810.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 47.0 nM 7.33 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 490.0 nM 6.31 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 489.78 nM 6.31 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Farnesyl pyrophosphate synthase IC50 = 830.0 nM 6.08 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831
Entamoeba histolytica IC50 = 36900.0 nM 4.43 In vitro growth inhibition against Entamoeba histolytica 14695831
Entamoeba histolytica IC50 = 37000.0 nM 4.43 Antimicrobial activity against Entamoeba histolytica 20185316
Unchecked IC50 = 40000.0 nM 4.4 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 39810.72 nM 4.4 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
Unchecked IC50 = 47000.0 nM 4.33 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 46773.51 nM 4.33 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309

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
15857119 10.1021/jm040132t HFF 1
15857119 10.1021/jm040132t KB 1
15857119 10.1021/jm040132t ADMET 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