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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12318
CHEMBL12318
Compound Name CLODRONIC ACID
ChEMBL Synonyms CLODRONATE DISODIUM | CLODRONIC ACID | BONEFOS | 177501 | ZK 00091106
Max Phase 3
Trade Names
Molecular Formula CH4Cl2O6P2

Additional synonyms for CHEMBL12318 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
Standard InChI InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2, ...
Download InChI
Standard InChI Key ACSIXWWBWUQEHA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL12318

Molecule Features

CHEMBL12318 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Bone DiseasesD001847EFO:0004260bone disease3ATC
Brachial Plexus NeuropathiesD020516EFO:1000844brachial plexus neuropathy3ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials

Clinical Data

ClinicalTrials.gov CLODRONIC ACID
The Cochrane Collaboration CLODRONIC 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 CHEMBL12318. 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 0.996
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 0.966
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.951
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.751
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.721
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.437
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 0.362
CHEMBL3338 Squalene synthetase Homo sapiens 0.247



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 0.999
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.973
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 0.953
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.941
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 0.925
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 0.903
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.804
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.628
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.458
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.299
CHEMBL3338 Squalene synthetase Homo sapiens 0.230
CHEMBL5630 1-deoxy-D-xylulose 5-phosphate reductoisomerase Mycobacterium tuberculosis 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
244.9 243.886 0.43 2 115.06 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.75 - 1.11 -4.38 0 11 0.41

Structural Alerts

There are 7 structural alerts for CHEMBL12318. 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
M05BA02 - clodronic acid

ChemSpider ChemSpider:ACSIXWWBWUQEHA-UHFFFAOYSA-N
PubChem SID: 90340757
Wikipedia Clodronic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12318



ACToR 10596-23-3
BindingDB 50216172
Brenda 4126
ChEBI 110423
DrugBank DB00720
DrugCentral 690
EPA CompTox Dashboard DTXSID8046959
FDA SRS 0813BZ6866
Guide to Pharmacology 9605
Human Metabolome Database HMDB0014858
IBM Patent System 5EB1EFDD9A07F2EB1B3F85D3568A773F
LINCS LSM-5802
Nikkaji J10.448E
PharmGKB PA10239
PubChem 25419
PubChem: Thomson Pharma 14774172
SureChEMBL SCHEMBL18982
ZINC ZINC000029747100

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