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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107830
CHEMBL2107830
Compound Name EMPAGLIFLOZIN
ChEMBL Synonyms JARDIANCE | EMPAGLIFLOZIN | BI 10773
Max Phase 4 (Approved)
Trade Names JARDIANCE | BI 10773
Molecular Formula C23H27ClO7

Additional synonyms for CHEMBL2107830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(Cl)c(Cc3ccc(O ...
Download SMILES
Standard InChI InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11 ...
Download InChI
Standard InChI Key OBWASQILIWPZMG-QZMOQZSNSA-N

Sources

  • BindingDB Database
  • British National Formulary
  • Orange Book
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2107830

Molecule Features

CHEMBL2107830 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium/glucose cotransporter 2 inhibitor Sodium/glucose cotransporter 2 FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Diabetes MellitusD003920EFO:0000400diabetes mellitus3ClinicalTrials
Heart FailureD006333EFO:0003144heart failure3ClinicalTrials
HyponatremiaD007010HP:0002902Hyponatremia2ClinicalTrials
Myocardial InfarctionD009203EFO:0000612myocardial infarction3ClinicalTrials
Kidney DiseasesD007674EFO:0003086kidney disease2ClinicalTrials
Polycystic Ovary SyndromeD011085EFO:0000660polycystic ovary syndrome2ClinicalTrials
Prediabetic StateD011236EFO:1001121prediabetes syndrome2ClinicalTrials
Diabetes, GestationalD016640EFO:0004593gestational diabetes3ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus4ClinicalTrials
DailyMed
DailyMed
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus3ClinicalTrials
Inappropriate ADH SyndromeD007177EFO:1000982inappropriate ADH syndrome2ClinicalTrials

Clinical Data

ClinicalTrials.gov EMPAGLIFLOZIN
The Cochrane Collaboration EMPAGLIFLOZIN

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 CHEMBL2107830. 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
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.963

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 1.000
CHEMBL1075302 Sodium/glucose cotransporter 2 Mus musculus 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.991
CHEMBL3589 Adenosine kinase Homo sapiens 0.901
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.203

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
450.9 450.1445 1.61 6 108.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.23 - 1.16 1.16 2 31 0.53

Structural Alerts

There are no structural alerts for CHEMBL2107830

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A10 - DRUGS USED IN DIABETES
A10B - BLOOD GLUCOSE LOWERING DRUGS, EXCL. INSULINS
A10BK - Sodium-glucose co-transporter 2 (SGLT2) inhibitors
A10BK03 - empagliflozin

ChemSpider ChemSpider:OBWASQILIWPZMG-QZMOQZSNSA-N
DailyMed empagliflozin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107830



BindingDB 150162
ChEBI 82720
DrugBank DB09038
DrugCentral 4830
FDA SRS HDC1R2M35U
Guide to Pharmacology 4754
IBM Patent System 703A602BFFA3B4305A11E22A9A67F435
LINCS LSM-45879
MolPort MolPort-027-720-828
Nikkaji J3.260.944I
PharmGKB PA166163327
PubChem 11949646
PubChem: Drugs of the Future 136350032
PubChem: Thomson Pharma 17390987
Selleck empagliflozin-bi10773
SureChEMBL SCHEMBL899986
ZINC ZINC000036520252

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