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Quick search ChEMBL 36
Compound Detail

CHEMBL412889

(CYCLOOCTYLAMINO)METHYLENEDIPHOSPHONIC ACID
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O=P(O)(O)C(NC1CCCCCCC1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL412889
Name (CYCLOOCTYLAMINO)METHYLENEDIPHOSPHONIC ACID
Phase Preclinical
Structure Type MOL
InChI Key YLTFIVZSTCIQHV-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

301.2
MW (Da)
1.33
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H21NO6P2
MW 301.22
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.04

Activity Summary

IC50 11 meas. best 5.62
Ki 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.64 6.64 230.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.62 5.615 2400.0 2
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 5.61 5.61 2440.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 4.81 4.805 15500.0 2
Unchecked
CHEMBL612545
 IC50 4.36 4.36 43651.6 2
HFF
CHEMBL614071
 IC50 4.36 4.36 43220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 230.0 nM 6.64 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 2400.0 nM 5.62 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 2440.0 nM 5.61 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831
Farnesyl pyrophosphate synthase IC50 = 2454.71 nM 5.61 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Entamoeba histolytica IC50 = 15500.0 nM 4.81 In vitro growth inhibition against Entamoeba histolytica 14695831
Entamoeba histolytica IC50 = 16000.0 nM 4.8 Antimicrobial activity against Entamoeba histolytica 20185316
Unchecked IC50 = 44000.0 nM 4.36 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 43651.58 nM 4.36 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
HFF IC50 = 43220.0 nM 4.36 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
17149863 10.1021/jm060492b Escherichia coli 3
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
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