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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 MEDRONATE DISODIUM | DISODIUM METHYLENE DIPHOSPHONATE | MDP | MEDRONIC ACID
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

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL180570

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

ClinicalTrials.gov MEDRONIC ACID
The Cochrane Collaboration MEDRONIC 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 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 0.990
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.958
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.956
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.941
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.941
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.928
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.902
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.902
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.877
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.844
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.816
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.803
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.791
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.783
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 0.559
CHEMBL2590 Aminopeptidase N Sus scrofa 0.554
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.548
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.540



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
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.987
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.987
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.980
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.969
CHEMBL5630 1-deoxy-D-xylulose 5-phosphate reductoisomerase Mycobacterium tuberculosis 0.969
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.968
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.965
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.946
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.916
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.908
CHEMBL3975 Fructose-1,6-bisphosphatase Homo sapiens 0.870
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.854
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.803
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.796
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 0.745
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.701
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.681
CHEMBL2590 Aminopeptidase N Sus scrofa 0.612

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

Structural Alerts

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

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
Brenda 5782 9218 115412 20378 31975 94067
ChEBI 43945
eMolecules 526317
EPA CompTox Dashboard DTXSID8045696
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
ZINC ZINC000008015016

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