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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL870
CHEMBL870
Compound Name ALENDRONIC ACID
ChEMBL Synonyms G-704,650 | Alendronate | BINOSTO | MK-217 | ALENDRONATE SODIUM | ALENDRONIC ACID | FOSAMAX
Max Phase 4 (Approved)
Trade Names FOSAMAX | ALENDRONATE SODIUM | BINOSTO
Molecular Formula C4H13NO7P2

Additional synonyms for CHEMBL870 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCCC(O)(P(=O)(O)O)P(=O)(O)O
Standard InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1- ...
Download InChI
Standard InChI Key OGSPWJRAVKPPFI-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL870

Molecule Features

CHEMBL870 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Farnesyl diphosphate synthase inhibitor Farnesyl diphosphate synthase ISBN PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Osteitis DeformansD010001EFO:0004261osteitis deformans4DailyMed
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ClinicalTrials
OsteoporosisD010024EFO:0003882osteoporosis4ClinicalTrials
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FDA
Aortic Valve StenosisD001024EFO:0000266aortic stenosis2ClinicalTrials
PeriodontitisD010518EFO:0000649periodontitis2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0000673prostate adenocarcinoma3ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm1ClinicalTrials
Ovarian NeoplasmsD010051EFO:0001075ovarian carcinoma2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
AsthmaD001249EFO:0000270asthma2ClinicalTrials
Osteoporosis, PostmenopausalD015663EFO:0003854postmenopausal osteoporosis4ClinicalTrials
ClinicalTrials
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FDA
Bone DiseasesD001847EFO:0004260bone disease4ATC
Bone Diseases, MetabolicD001851HP:0000938osteopenia3ClinicalTrials
Fibrous Dysplasia, PolyostoticD005359Orphanet:93276Polyostotic fibrous dysplasia2ClinicalTrials
Osteoporotic FracturesD0588664DailyMed
HIV InfectionsD015658EFO:0000764HIV infection2ClinicalTrials
Coronary StenosisD023921EFO:1000882coronary stenosis2ClinicalTrials
Hepatitis B, ChronicD019694EFO:0004197hepatitis B infection1ClinicalTrials

Clinical Data

ClinicalTrials.gov ALENDRONIC ACID
The Cochrane Collaboration ALENDRONIC ACID

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL870. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 1.000
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 1.000
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 1.000
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.512

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 1.000
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 1.000
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 1.000
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 1.000
CHEMBL5043 Endoplasmic reticulum aminopeptidase 2 Homo sapiens 0.914
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.577
CHEMBL4391 Fructose-1,6-bisphosphatase Rattus norvegicus 0.304

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
249.1 249.0167 -1.27 5 161.31 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 6 1 8 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.67 10.31 -.73 -5.12 0 14 0.33

Structural Alerts

There are 5 structural alerts for CHEMBL870. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M05 - DRUGS FOR TREATMENT OF BONE DISEASES
M05B - DRUGS AFFECTING BONE STRUCTURE AND MINERALIZATION
M05BA - Bisphosphonates
M05BA04 - alendronic acid

ChemSpider ChemSpider:OGSPWJRAVKPPFI-UHFFFAOYSA-N
DailyMed alendronate sodium
Wikipedia Alendronic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL870



ACToR 66376-36-1
Atlas alendronate
BindingDB 25313
Brenda 5337 212814
ChEBI 2567
DrugBank DB00630
DrugCentral 112
eMolecules 901346
EPA CompTox Dashboard DTXSID5022568
FDA SRS X1J18R4W8P
Guide to Pharmacology 3141
Human Metabolome Database HMDB0001915
IBM Patent System 66CB7E686748DE67B23E608C3D1836F3
KEGG Ligand C07752
LINCS LSM-5831
Mcule MCULE-3180289877
Nikkaji J363.022F
PDBe 212
PharmGKB PA448082
PubChem 44400013 2088
PubChem: Thomson Pharma 15196679
SureChEMBL SCHEMBL18898
ZINC ZINC000003801919

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OGSPWJRAVKPPFI-UHFFFAOYSA-N spacer
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