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Compound Detail

CHEMBL55214

NERIDRONIC ACID
🧪 Phase III
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🧪 Phase III
NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55214
Name NERIDRONIC ACID
Phase Phase III
Structure Type MOL
InChI Key PUUSSSIBPPTKTP-UHFFFAOYSA-N

Known Names

Acide neridronique Acido neridronico Ahhexbp Neridronate Neridronic acid
5
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
5
Known Names
2
Indications

Molecular Properties

277.1
MW (Da)
-0.49
ALogP
4
HBA
6
HBD
161.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C6H17NO7P2
MW 277.15
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.80

Indications

Complex Regional Pain Syndromes Osteoarthritis, Knee

Activity Summary

IC50 17 meas. best 6.41
Ki 3 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.2 6.6467 63.5 3
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.41 5.6775 388.2 4
Unchecked
CHEMBL612545
 IC50 5.71 5.71 1960.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.5 4.5 31622.8 2
Trypanosoma brucei
CHEMBL612849
 IC50 4.5 4.5 31700.0 1
HFF
CHEMBL614071
 IC50 4.22 4.22 59700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 63.5 nM 7.2 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase IC50 = 388.2 nM 6.41 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase Ki = 415.7 nM 6.38 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Farnesyl pyrophosphate synthase Ki = 440.0 nM 6.36 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Unchecked IC50 = 1960.0 nM 5.71 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Farnesyl pyrophosphate synthase IC50 = 2427.0 nM 5.62 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Farnesyl pyrophosphate synthase IC50 = 4600.0 nM 5.34 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 4570.88 nM 5.34 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Trypanosoma brucei rhodesiense IC50 = 31700.0 nM 4.5 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei rhodesiense IC50 = 31622.78 nM 4.5 Log IC50 brucei Trypomastigotes 12086478
Trypanosoma brucei IC50 = 31700.0 nM 4.5 Inhibition of Trypanosoma rhodesiense (strain STIB900) was determined using bloo... 11300872
HFF IC50 = 59700.0 nM 4.22 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119

Literature References

PubMed DOI Target Context # Activities
22483634 10.1016/j.ejmech.2012.03.020 Hydroxyapatite 5
18327899 10.1021/jm7015733 Farnesyl pyrophosphate synthase 4
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
18789701 10.1016/j.bmc.2008.08.047 Unchecked 2
17630285 10.1073/pnas.0702760104 Type IV secretion-like conjugative transfer relaxase protein TraI 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22483634 10.1016/j.ejmech.2012.03.020 No relevant target 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
12086478 10.1021/jm0102809 Trypanosoma brucei rhodesiense 2
14695831 10.1021/jm030084x KB 1
15857119 10.1021/jm040132t ADMET 1
36154055 10.1021/acs.jmedchem.2c00785 Collagenase ColQ1 1
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1
12166945 10.1021/jm020819i Rattus norvegicus 1
14695831 10.1021/jm030084x Entamoeba histolytica 1
11300872 10.1021/jm0002578 Plasmodium falciparum 1
11300872 10.1021/jm0002578 Trypanosoma cruzi 1
11300872 10.1021/jm0002578 Trypanosoma brucei 1
12086478 10.1021/jm0102809 ADMET 1

Data from ChEMBL 36 via Core Engine