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Compound Detail

CHEMBL870

ALENDRONIC ACID
💊 Approved Drug
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💊 Approved Drug
NCCCC(O)(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL870
Name ALENDRONIC ACID
Phase Approved
Structure Type MOL
InChI Key OGSPWJRAVKPPFI-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Acide alendronique Acido alendronico Alendronate Alendronic acid Binosto Fosamax
12
Targets
40
Activities
3
Assay Types
8
PK Parameters
20
Publications
6
Known Names
17
Indications

Molecular Properties

249.1
MW (Da)
-1.27
ALogP
4
HBA
6
HBD
161.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1995
Availability Prescription
Chirality Achiral

Routes of Administration

Oral

Flags

Natural Product
USAN Stem -dronate
USAN Year 1990

Extended Properties

Molecular Formula C4H13NO7P2
MW 249.10
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.71

Indications

Bone Diseases Bone Diseases, Metabolic Osteitis Deformans Osteoporosis Osteoporosis, Postmenopausal Prostatic Neoplasms Aortic Valve Stenosis Asthma Bone Resorption Coronary Stenosis Fibrous Dysplasia, Polyostotic HIV Infections Osteoarthritis Ovarian Neoplasms Periodontitis Breast Neoplasms Hepatitis B, Chronic

ATC Classification

M05BA04
alendronic acid
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: DRUGS FOR TREATMENT OF BONE DISEASES

Activity Summary

IC50 31 meas. best 7.3
Ki 6 meas. best 7.36
EC50 3 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.36 6.9367 44.2 3
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 7.3 6.4586 50.0 7
Mus musculus
CHEMBL375
 IC50 7.3 6.18 50.0 3
Farnesyl pyrophosphate synthase
CHEMBL2150832
 Ki 7.04 7.04 91.0 1
Farnesyl pyrophosphate synthase
CHEMBL3693
 Ki 7.02 7.02 95.0 1
Rattus norvegicus
CHEMBL376
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 IC50 6.85 4.792 140.0 5
Unchecked
CHEMBL612545
 EC50 6.05 5.275 900.0 2
BMDM
CHEMBL4296525
 IC50 5.38 5.38 4220.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.6 4.395 25000.0 2
Dictyostelium discoideum
CHEMBL612373
 IC50 4.5 4.5 32000.0 3
Toxoplasma gondii
CHEMBL612888
 EC50 4.48 4.48 32880.0 1
MCF7
CHEMBL387
 IC50 4.16 4.16 69500.0 1
Leishmania donovani
CHEMBL367
 IC50 4.08 4.08 82500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Homo sapiens
F 1.65 % Eutheria
F 0.52 % Eutheria
F 1.7 % Rattus norvegicus
F 0.64 % Homo sapiens
T1/2 87600.0 hr Homo sapiens
Vd 0.4 L.kg-1 Homo sapiens
Vd 70000.0 L.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 44.2 nM 7.36 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Mus musculus IC50 = 50.0 nM 7.3 Inhibition of bone resorption in the calvaria assay of mouse 12166945
Farnesyl pyrophosphate synthase IC50 = 50.0 nM 7.3 Inhibitory activity against the human recombinant FPPSase (Farnesyl diphosphate)... 12014956
Farnesyl pyrophosphate synthase IC50 = 50.0 nM 7.3 Inhibition of recombinant human FPPS expressed in Escherichia coli by scintillat... 21780776
Farnesyl pyrophosphate synthase Ki = 91.0 nM 7.04 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase Ki = 91.0 nM 7.04 Inhibition of recombinant Leishmania major FPPS expressed in Escherichia coli BL... 32979487
Farnesyl pyrophosphate synthase Ki = 95.0 nM 7.02 Binding affinity towards Farnesyl diphosphate synthase from leishmania major 15828834
Rattus norvegicus IC50 = 100.0 nM 7.0 Compound was evaluated for inhibitory activity against bone resorption in avian ... -
Unchecked IC50 = 140.0 nM 6.85 Inhibition of Toxoplasma gondii FPPS incubated for 30 mins by scintillation coun... 34894691
Farnesyl pyrophosphate synthase IC50 = 260.0 nM 6.58 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Mus musculus IC50 = 290.0 nM 6.54 In vitro inhibitory concentration against bone resorption in 17 day old fetal mo... 15828834
Farnesyl pyrophosphate synthase Ki = 393.1 nM 6.41 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Farnesyl pyrophosphate synthase IC50 = 460.0 nM 6.34 Inhibition of human recombinant FPP synthase expressed in Escherichia coli S100 ... 34236862
Unchecked EC50 = 900.0 nM 6.05 Effective concentration to activate gammadelta T cells 12383012
Farnesyl pyrophosphate synthase IC50 = 954.99 nM 6.02 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Farnesyl pyrophosphate synthase IC50 = 950.0 nM 6.02 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 2249.0 nM 5.65 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
BMDM IC50 = 4220.0 nM 5.38 Inhibition of osteoclastogenesis in C57BL/6J mouse Bone marrow macrophage cells ... 39185622
Mus musculus IC50 = 20000.0 nM 4.7 Inhibition of bone mineralization in the calvaria assay of mouse 12166945
Trypanosoma cruzi IC50 = 25000.0 nM 4.6 Inhibition of Trypanosoma cruzi Amastigotes was determined in Vero cells culture... 11300872

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 224
11708917 10.1021/jm010264b Rattus norvegicus 19
16472241 10.2174/1570163043334794 Hepatotoxicity 18
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
11020278 10.1021/jm980645y Rattus norvegicus 6
30216851 10.1016/j.ejmech.2018.08.044 Bone marrow cell 5
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 4
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 4
26795112 10.1016/j.bmc.2015.12.045 Unchecked 4
18327899 10.1021/jm7015733 Farnesyl pyrophosphate synthase 4
14711309 10.1021/jm0303709 Unchecked 4
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 4
30216851 10.1016/j.ejmech.2018.08.044 RAW264.7 3
21397367 10.1016/j.ejmech.2011.02.038 Osteoclast 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 3
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 3

Data from ChEMBL 36 via Core Engine