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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL481611
CHEMBL481611
Compound Name ODANACATIB
ChEMBL Synonyms ODANACATIB | MK-0822
Max Phase 3
Trade Names
Molecular Formula C25H27F4N3O3S

Additional synonyms for CHEMBL481611 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F ...
Download SMILES
Standard InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12 ...
Download InChI
Standard InChI Key FWIVDMJALNEADT-SFTDATJTSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL481611

Molecule Features

CHEMBL481611 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cathepsin K inhibitor Cathepsin K PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OSTEOPOROSISD010024EFO:0003882OSTEOPOROSIS3ClinicalTrials
PROSTATIC NEOPLASMSD011471EFO:0001663PROSTATE CARCINOMA3ClinicalTrials
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA3ClinicalTrials
RENAL INSUFFICIENCYD051437HP:0000083RENAL INSUFFICIENCY1ClinicalTrials

Clinical Data

ClinicalTrials.gov ODANACATIB
The Cochrane Collaboration ODANACATIB

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 CHEMBL481611. 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
CHEMBL3837 Cathepsin L Homo sapiens 1.000
CHEMBL4072 Cathepsin B Homo sapiens 1.000
CHEMBL4098 Cathepsin S Mus musculus 1.000
CHEMBL3349 Cathepsin K Oryctolagus cuniculus 1.000
CHEMBL2954 Cathepsin S Homo sapiens 1.000
CHEMBL268 Cathepsin K Homo sapiens 1.000
CHEMBL3272 Cathepsin L2 Homo sapiens 1.000
CHEMBL3563 Cruzipain Trypanosoma cruzi 1.000
CHEMBL221 Cyclooxygenase-1 Homo sapiens 1.000
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.999
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.988
CHEMBL291 Phosphodiesterase 4C Homo sapiens 0.986
CHEMBL5080 Endothelial lipase Homo sapiens 0.955
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.949
CHEMBL4093 LXR-beta Homo sapiens 0.846
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.739
CHEMBL4033 Cyclooxygenase-2 Canis lupus familiaris 0.623



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4098 Cathepsin S Mus musculus 1.000
CHEMBL4072 Cathepsin B Homo sapiens 1.000
CHEMBL2954 Cathepsin S Homo sapiens 1.000
CHEMBL268 Cathepsin K Homo sapiens 1.000
CHEMBL3837 Cathepsin L Homo sapiens 1.000
CHEMBL3349 Cathepsin K Oryctolagus cuniculus 1.000
CHEMBL2949 Cyclooxygenase-1 Ovis aries 1.000
CHEMBL3272 Cathepsin L2 Homo sapiens 1.000
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.999
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.997
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.996
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.972
CHEMBL291 Phosphodiesterase 4C Homo sapiens 0.970
CHEMBL4093 LXR-beta Homo sapiens 0.937
CHEMBL5080 Endothelial lipase Homo sapiens 0.841
CHEMBL4033 Cyclooxygenase-2 Canis lupus familiaris 0.745
CHEMBL4133 Cyclooxygenase-1 Canis lupus familiaris 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
525.6 525.1709 3.98 10 107.44 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.06 1.02 3.78 3.78 2 36 0.46

Structural Alerts

There are 4 structural alerts for CHEMBL481611. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FWIVDMJALNEADT-SFTDATJTSA-N
Wikipedia Odanacatib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL481611



ACToR 603139-19-1
BindingDB 50255753
Brenda 151670 160120 76176
DrugBank DB06670
EPA CompTox Dashboard DTXSID40209075
FDA SRS N673F6W2VH
Guide to Pharmacology 6478
IBM Patent System 42118819F18201ACF33B7891EF117172
MolPort MolPort-021-804-981
Nikkaji J2.625.695J
PubChem 10152654
PubChem: Drugs of the Future 99431578
PubChem: Thomson Pharma 15144761
Selleck Odanacatib-(MK0822)
SureChEMBL SCHEMBL1496266
ZINC ZINC000042893657

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