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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1017
CHEMBL1017
Compound Name TELMISARTAN
ChEMBL Synonyms BIBR 277 SE | TELMISARTAN | BIBR-277SE | MICARDIS | TOLURA
Max Phase 4 (Approved)
Trade Names MICARDIS | TELMISARTAN | TOLURA
Molecular Formula C33H30N4O2

Additional synonyms for CHEMBL1017 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C
Standard InChI InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7 ...
Download InChI
Standard InChI Key RMMXLENWKUUMAY-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Harvard Malaria Screening
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1017

Molecule Features

CHEMBL1017 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Type-1 angiotensin II receptor antagonist Type-1 angiotensin II receptor DailyMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Diabetic NephropathiesD003928EFO:0000401diabetic nephropathy3ClinicalTrials
Essential HypertensionD000075222EFO:1002032primary hypertension3ClinicalTrials
HIV InfectionsD015658EFO:0000180HIV-1 infection2ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease1ClinicalTrials
Metabolic SyndromeD024821EFO:0000195metabolic syndrome3ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
HypertensionD006973EFO:0000537hypertension3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection2ClinicalTrials
Heart DiseasesD006331EFO:0003777heart disease3ClinicalTrials

Clinical Data

ClinicalTrials.gov TELMISARTAN
The Cochrane Collaboration TELMISARTAN

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 CHEMBL1017. 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
CHEMBL227 Type-1 angiotensin II receptor Homo sapiens 1.000
CHEMBL263 Type-1B angiotensin II receptor Rattus norvegicus 1.000
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 1.000
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 1.000
CHEMBL329 Type-1A angiotensin II receptor Rattus norvegicus 1.000
CHEMBL3948 Angiotensin II type 1a (AT-1a) receptor Oryctolagus cuniculus 1.000
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 1.000
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.993
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.974
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.460



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL227 Type-1 angiotensin II receptor Homo sapiens 1.000
CHEMBL263 Type-1B angiotensin II receptor Rattus norvegicus 1.000
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 1.000
CHEMBL329 Type-1A angiotensin II receptor Rattus norvegicus 1.000
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 1.000
CHEMBL3948 Angiotensin II type 1a (AT-1a) receptor Oryctolagus cuniculus 1.000
CHEMBL257 Angiotensin II type 2 (AT-2) receptor Rattus norvegicus 1.000
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.933
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.922

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
514.6 514.2369 7.26 7 72.94 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.86 5 6.48 3.49 6 39 0.24

Structural Alerts

There are no structural alerts for CHEMBL1017

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C09 - AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
C09C - ANGIOTENSIN II ANTAGONISTS, PLAIN
C09CA - Angiotensin II antagonists, plain
C09CA07 - telmisartan

ChemSpider ChemSpider:RMMXLENWKUUMAY-UHFFFAOYSA-N
DailyMed telmisartan
PubChem SID: 137275807 SID: 144205005 SID: 170464873 SID: 26719833 SID: 26749005 SID: 49648460
Wikipedia Telmisartan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1017



ACToR 144701-48-4
BindingDB 50043280
Brenda 146001 145087 6286
ChEBI 9434
ChemicalBook CB4266172
DrugBank DB00966
DrugCentral 2583
eMolecules 2725948
EPA CompTox Dashboard DTXSID8023636
FDA SRS U5SYW473RQ
Guide to Pharmacology 592
Human Metabolome Database HMDB0015101
IBM Patent System AC25AA4CFC4BE395DE39C5200556D2FB
KEGG Ligand C07710
LINCS LSM-3657
Mcule MCULE-8479555254
MolPort MolPort-003-666-621
NIH Clinical Collection SAM001246602
Nikkaji J556.167A
PDBe TLS
PharmGKB PA451605
PubChem 65999
PubChem: Drugs of the Future 12014783
PubChem: Thomson Pharma 14860450
Selleck Telmisartan(Micardis)
SureChEMBL SCHEMBL4464
ZINC ZINC000001530886

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