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Compound Detail

CHEMBL55353

(BUTYL(ETHYL)AMINO)METHYLENEDIPHOSPHONIC ACID
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CCCCN(CC)C(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55353
Name (BUTYL(ETHYL)AMINO)METHYLENEDIPHOSPHONIC ACID
Phase Preclinical
Structure Type MOL
InChI Key OFGDSVGBNRBVJT-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

275.2
MW (Da)
0.75
ALogP
3
HBA
4
HBD
118.3
PSA (Ų)
0.51
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 C7H19NO6P2
MW 275.18
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.50

Activity Summary

IC50 6 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dictyostelium discoideum
CHEMBL612373
 IC50 5.4 5.4 4000.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 4.33 4.33 47000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dictyostelium discoideum IC50 = 4000.0 nM 5.4 Cytotoxicity to Dictyostelium discoideum 16392806
Entamoeba histolytica IC50 = 47300.0 nM 4.33 In vitro growth inhibition against Entamoeba histolytica 14695831
Entamoeba histolytica IC50 = 47000.0 nM 4.33 Antimicrobial activity against Entamoeba histolytica 20185316

Literature References

PubMed DOI Target Context # Activities
16392806 10.1021/jm0582625 Hexokinase 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 ADMET 1
14695831 10.1021/jm030084x Squalene synthase 1
15857119 10.1021/jm040132t HFF 1
15857119 10.1021/jm040132t KB 1
15857119 10.1021/jm040132t ADMET 1
16392806 10.1021/jm0582625 KB 1
16392806 10.1021/jm0582625 ADMET 1
16392806 10.1021/jm0582625 Dictyostelium discoideum 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