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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL871
CHEMBL871
Compound Name ETIDRONIC ACID
ChEMBL Synonyms Didronel | DIDRONEL | DIDRONEL IV | ETIDRONATE DISODIUM | ETIDRONIC ACID | DIDRONEL PMO | Etidronate
Max Phase 4 (Approved)
Trade Names DIDRONEL | ETIDRONATE DISODIUM | DIDRONEL PMO | DIDRONEL IV
Molecular Formula C2H8O7P2

Additional synonyms for CHEMBL871 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)(P(=O)(O)O)P(=O)(O)O
Standard InChI InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6 ...
Download InChI
Standard InChI Key DBVJJBKOTRCVKF-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL871

Molecule Features

CHEMBL871 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
ATP inhibitor ATP DailyMed ISBN PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CalcinosisD002114EFO:0003837calcification1ClinicalTrials
Bone DiseasesD001847EFO:0004260bone disease4ATC

Clinical Data

ClinicalTrials.gov ETIDRONIC ACID
The Cochrane Collaboration ETIDRONIC 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 CHEMBL871. 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 0.998
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.994
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.990
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.325
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.220
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.209



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 0.998
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.994
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.348
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.278
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.263
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 0.225
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 0.218

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
206 205.9745 -0.99 2 135.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 5 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.97 - -.75 -6.06 0 11 0.37

Structural Alerts

There are 5 structural alerts for CHEMBL871. 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
M05BA01 - etidronic acid

ChemSpider ChemSpider:DBVJJBKOTRCVKF-UHFFFAOYSA-N
DailyMed etidronate disodium
PubChem SID: 144207615 SID: 29215269 SID: 93576729
Wikipedia Etidronic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL871



ACToR 2809-21-4 100511-44-2
BindingDB 50115102
Brenda 5338
ChEBI 4907
ChemicalBook CB4719658
DrugBank DB01077
DrugCentral 1098
eMolecules 519300
EPA CompTox Dashboard DTXSID6023028
FDA SRS M2F465ROXU
Guide to Pharmacology 7184
Human Metabolome Database HMDB0015210
IBM Patent System 3071814B84389A8BB130A6BC581CB0B2
KEGG Ligand C07736
LINCS LSM-5508
Mcule MCULE-3037955142
Nikkaji J7.915D
PDBe 911
PharmGKB PA449548
PubChem 3305
PubChem: Thomson Pharma 14797598
Selleck etidronate-didronel
SureChEMBL SCHEMBL18607
ZINC ZINC000003830813

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