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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL997
CHEMBL997
Compound Name IBANDRONIC ACID
ChEMBL Synonyms IBANDRONATE SODIUM | BM 21.0955 NA H20 | BONIVA | BM-21.0955 | Ibandronate | IBANDRONIC ACID | Boniva
Max Phase 4 (Approved)
Trade Names IBANDRONATE SODIUM | BONIVA
Molecular Formula C9H23NO7P2

Additional synonyms for CHEMBL997 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
Standard InChI InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19( ...
Download InChI
Standard InChI Key MPBVHIBUJCELCL-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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


CHEMBL997

Molecule Features

CHEMBL997 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
Farnesyl diphosphate synthase inhibitor Farnesyl diphosphate synthase DailyMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
BONE DISEASESD001847EFO:0004260BONE DISEASE4ATC
MULTIPLE MYELOMAD009101EFO:0001378MULTIPLE MYELOMA3ClinicalTrials
OSTEOPOROSIS, POSTMENOPAUSALD015663EFO:0003854POSTMENOPAUSAL OSTEOPOROSIS4ClinicalTrials
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA3ClinicalTrials
ClinicalTrials
OSTEOPOROSISD010024EFO:0003882OSTEOPOROSIS4ClinicalTrials
ClinicalTrials
DailyMed
ABDOMINAL PAIND015746HP:0002027ABDOMINAL PAIN3ClinicalTrials
NEOPLASMSD009369EFO:0000311CANCER3ClinicalTrials
BONE DISEASES, METABOLICD001851HP:0000938OSTEOPENIA3ClinicalTrials
OSTEONECROSISD010020EFO:0004259OSTEONECROSIS3ClinicalTrials

Clinical Data

ClinicalTrials.gov IBANDRONIC ACID
The Cochrane Collaboration IBANDRONIC 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 CHEMBL997. 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
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.998
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.998
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.878
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.847
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.732
CHEMBL2129 Peroxisome proliferator-activated receptor alpha Rattus norvegicus 0.598



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
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.996
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.994
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.883
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.875
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.778
CHEMBL2129 Peroxisome proliferator-activated receptor alpha Rattus norvegicus 0.772
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.587
CHEMBL3593 Lanosterol synthase Homo sapiens 0.587
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.486
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.380
CHEMBL5936 Toll-like receptor 7 Homo sapiens 0.242

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
319.2 319.095 0.68 9 158.15 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.6 9.5 2.33 -2.08 0 19 0.31

Structural Alerts

There are 7 structural alerts for CHEMBL997. 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
M05BA06 - ibandronic acid

ChemSpider ChemSpider:MPBVHIBUJCELCL-UHFFFAOYSA-N
DailyMed ibandronate sodium
PubChem SID: 90340689
Wikipedia Ibandronic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL997



ACToR 114084-78-5
BindingDB 12577
Brenda 212815 11258
DrugBank DB00710
DrugCentral 1404
eMolecules 901969
EPA CompTox Dashboard DTXSID5048340
FDA SRS UMD7G2653W
Guide to Pharmacology 3059
Human Metabolome Database HMDB0014848
IBM Patent System 55F708754A1FA1166D70267244C8BB78
LINCS LSM-4279
Nikkaji J476.066B
PDBe BFQ
PharmGKB PA10270
PubChem 60852
PubChem: Thomson Pharma 14899229
SureChEMBL SCHEMBL9183
ZINC ZINC000001533877

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