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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL220491
CHEMBL220491
Compound Name BRINZOLAMIDE
ChEMBL Synonyms AL-4862 | AZOPT | BRINZOLAMIDE
Max Phase 4 (Approved)
Trade Names AZOPT
Molecular Formula C12H21N3O5S3

Additional synonyms for CHEMBL220491 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N
Standard InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12 ...
Download InChI
Standard InChI Key HCRKCZRJWPKOAR-JTQLQIEISA-N

Sources

  • British National Formulary
  • 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


CHEMBL220491

Molecule Features

CHEMBL220491 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Carbonic anhydrase II inhibitor Carbonic anhydrase II DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Ocular HypertensionD009798EFO:1001069ocular hypertension4ClinicalTrials
DailyMed
DailyMed
GlaucomaD005901EFO:0000516glaucoma4ATC
ATC
ClinicalTrials
Glaucoma, Open-AngleD005902EFO:0004190open-angle glaucoma4DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov BRINZOLAMIDE
The Cochrane Collaboration BRINZOLAMIDE

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 CHEMBL220491. 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
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 1.000
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 1.000
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 1.000
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL5931 Carbonic anhydrase Saccharomyces cerevisiae S288c 1.000
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 1.000
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 1.000
CHEMBL5767 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Mycobacterium tuberculosis 1.000
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.999
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 0.992
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.992
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.977



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 1.000
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 1.000
CHEMBL5973 Carbonic anhydrase 15 Mus musculus 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL5931 Carbonic anhydrase Saccharomyces cerevisiae S288c 1.000
CHEMBL4211 Carbonic anhydrase 1 Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) 1.000
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 1.000
CHEMBL5631 Uncharacterized protein Rv1284/MT1322 Mycobacterium tuberculosis 0.999
CHEMBL5767 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Mycobacterium tuberculosis 0.998
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.998
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.998
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.990
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.756
CHEMBL2885 Carbonic anhydrase III Homo sapiens 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
383.5 383.0643 0.09 7 118.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.62 6.78 4.3 4.19 1 23 0.64

Structural Alerts

There are 1 structural alerts for CHEMBL220491. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EC - Carbonic anhydrase inhibitors
S01EC54 - brinzolamide, combinations

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EC - Carbonic anhydrase inhibitors
S01EC04 - brinzolamide

ChemSpider ChemSpider:HCRKCZRJWPKOAR-JTQLQIEISA-N
DailyMed brinzolamide
PubChem SID: 170464926 SID: 56463043
Wikipedia Brinzolamide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL220491



ACToR 138890-62-7
BindingDB 10885
Brenda 197370 1606
ChEBI 3176
ChemicalBook CB3458912
DrugBank DB01194
DrugCentral 396
eMolecules 36553023
EPA CompTox Dashboard DTXSID6045531
FDA SRS 9451Z89515
Guide to Pharmacology 6797
Human Metabolome Database HMDB0015325
IBM Patent System 6AFE975B109F34E12DD59F1C8DBD9579
KEGG Ligand C07760
LINCS LSM-3677
MolPort MolPort-005-940-291
Nikkaji J1.143.859H
PDBe BZ1
PharmGKB PA164744929
PubChem 68844
PubChem: Drugs of the Future 12015162
PubChem: Thomson Pharma 14780300 14878101
Selleck brinzolamide
SureChEMBL SCHEMBL24636
ZINC ZINC000003953037

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