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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL839
CHEMBL839
Compound Name CARTEOLOL
ChEMBL Synonyms Cartrol | OPC-1085 | CARTEOLOL HYDROCHLORIDE | OCUPRESS | CARTROL | Ocupress | TEOPTIC | Carteolol | ABBOTT-43326
Max Phase 4 (Approved)
Trade Names TEOPTIC | CARTEOLOL HYDROCHLORIDE | OCUPRESS | CARTROL
Molecular Formula C16H24N2O3

Additional synonyms for CHEMBL839 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12
Standard InChI InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-1 ...
Download InChI
Standard InChI Key LWAFSWPYPHEXKX-UHFFFAOYSA-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


CHEMBL839

Molecule Features

CHEMBL839 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adrenergic receptor beta antagonist Adrenergic receptor beta PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
GlaucomaD005901EFO:0000516glaucoma4ATC
ATC
Glaucoma, Open-AngleD005902EFO:0004190open-angle glaucoma4DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov CARTEOLOL
The Cochrane Collaboration CARTEOLOL

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 CHEMBL839. 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
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.836
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.524
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.509
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.501
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.480



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.782
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.755
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.644
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.423
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.350

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
292.4 292.1787 1.7 5 70.59 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.84 9.52 1.34 -.74 1 21 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL839. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01ED - Beta blocking agents 1)
S01ED55 - carteolol, combinations

C - CARDIOVASCULAR SYSTEM
C07 - BETA BLOCKING AGENTS
C07A - BETA BLOCKING AGENTS
C07AA - Beta blocking agents, non-selective
C07AA15 - carteolol

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01ED - Beta blocking agents 1)
S01ED05 - carteolol

ChemSpider ChemSpider:LWAFSWPYPHEXKX-UHFFFAOYSA-N
DailyMed carteolol hydrochloride
Wikipedia Carteolol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL839



ACToR 51781-06-7
BindingDB 50040065
ChEBI 3437
DrugBank DB00521
DrugCentral 520
EPA CompTox Dashboard DTXSID3022746
Guide to Pharmacology 7142
Human Metabolome Database HMDB0014662
IBM Patent System 090640FE3C43FAA30907D9593928DC06
KEGG Ligand C06874
LINCS LSM-1541
Nikkaji J13.087G
PharmGKB PA164768736
PubChem 2583
PubChem: Thomson Pharma 14849226
SureChEMBL SCHEMBL24810

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