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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL834
CHEMBL834
Compound Name PAMIDRONIC ACID
ChEMBL Synonyms PAMIDRONIC ACID | CGP-23339AE | Pamidronate | Pamidronate disodium | Aredia | CGP 23339AE
Max Phase 4 (Approved)
Trade Names Aredia | Pamidronate disodium
Molecular Formula C3H11NO7P2

Additional synonyms for CHEMBL834 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCC(O)(P(=O)(O)O)P(=O)(O)O
Standard InChI InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4 ...
Download InChI
Standard InChI Key WRUUGTRCQOWXEG-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • 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


CHEMBL834

Molecule Features

CHEMBL834 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y 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 FDA PubMed PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Multiple MyelomaD009101EFO:0001378multiple myeloma3ClinicalTrials
OsteoporosisD010024EFO:0003882osteoporosis1ClinicalTrials
Bone DiseasesD001847EFO:0004260bone disease4ATC
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov PAMIDRONIC ACID
The Cochrane Collaboration PAMIDRONIC 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 CHEMBL834. 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 0.985
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.982
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.213

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 0.989
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.253

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
235.1 235.0011 -1.66 4 161.31 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
1.44 8.93 -.89 -5.36 0 13 0.32

Structural Alerts

There are 5 structural alerts for CHEMBL834. 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
M05BA03 - pamidronic acid

ChemSpider ChemSpider:WRUUGTRCQOWXEG-UHFFFAOYSA-N
DailyMed pamidronate disodium
PubChem SID: 144205217 SID: 170464689 SID: 29215372 SID: 29217620
Wikipedia Pamidronic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL834



ACToR 40391-99-9
BindingDB 12581
Brenda 7519 212813
DrugBank DB00282
DrugCentral 2048
eMolecules 902263
EPA CompTox Dashboard DTXSID4023414
FDA SRS OYY3447OMC
Guide to Pharmacology 7259
Human Metabolome Database HMDB0014427
IBM Patent System EF8FAC8726715CA0EE7F871E32BBE04C
KEGG Ligand C07395
Mcule MCULE-4373491291
Nikkaji J221.669H
PDBe 210
PharmGKB PA450767
PubChem 44400012 4674
PubChem: Thomson Pharma 14798245
Selleck pamidronic-acid
SureChEMBL SCHEMBL18361
ZINC ZINC000003812862

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