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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL180570
CHEMBL180570
Compound Name MEDRONIC ACID
ChEMBL Synonyms Medronic Acid | Disodium Methylene Diphosphonate | Medronate Disodium
Max Phase 0
Trade Names
Molecular Formula CH6O6P2

Additional synonyms for CHEMBL180570 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OP(=O)(O)CP(=O)(O)O
Standard InChI InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7 ...
Download InChI
Standard InChI Key MBKDYNNUVRNNRF-UHFFFAOYSA-N

Molecule Features

CHEMBL180570 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 5 structural alerts for CHEMBL180570. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL180570

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 CHEMBL180570. 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 0.999
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.997
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.991
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.982
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.960
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.944
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.943
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.930
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.906
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.883
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.881
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.836
CHEMBL3338 Squalene synthetase Homo sapiens 0.826
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.824
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.794
CHEMBL2590 Aminopeptidase N Sus scrofa 0.759
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.701
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 0.590
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.558
CHEMBL1907 Aminopeptidase N Homo sapiens 0.539



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 0.999
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.990
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.987
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.987
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.986
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.984
CHEMBL5630 1-deoxy-D-xylulose 5-phosphate reductoisomerase Mycobacterium tuberculosis 0.971
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.970
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.965
CHEMBL5440 Dehydrosqualene synthase Staphylococcus aureus 0.959
CHEMBL3338 Squalene synthetase Homo sapiens 0.921
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.914
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.907
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.871
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.870
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.833
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.808
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.797
CHEMBL2590 Aminopeptidase N Sus scrofa 0.775
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 0.769

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
176 175.964 -1.37 2 134.68 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.25 - -2.15 -7.23 0 9 0.38

Compound Cross References

ChemSpider ChemSpider:MBKDYNNUVRNNRF-UHFFFAOYSA-N
PubChem SID: 144204525 SID: 3714055
Wikipedia Medronic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL180570



ACToR 1984-15-2
BindingDB 50162816
ChEBI 43945
eMolecules 526317
FDA SRS 73OS0QIN3O
IBM Patent System DC5BAC98FBE749B09592A81BDCB48FDE
Mcule MCULE-3698902523
MolPort MolPort-000-157-199
Nikkaji J7.840I
NMRShiftDB 20209696
PDBe MDN
PubChem 16124
PubChem: Thomson Pharma 15171247
SureChEMBL SCHEMBL66716

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