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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200323
CHEMBL1200323
Compound Name LABETALOL HYDROCHLORIDE
ChEMBL Synonyms LABETALOL HYDROCHLORIDE | NORMODYNE | SCH 15719W | LABROCOL | TRANDATE | LABETALOL HYDROCLORIDE | AH 5158A
Max Phase 4 (Approved)
Trade Names LABETALOL HYDROCHLORIDE | LABETALOL HYDROCLORIDE | LABROCOL | NORMODYNE | TRANDATE
Molecular Formula C19H25ClN2O3

Additional synonyms for CHEMBL1200323 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N
Standard InChI InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(2 ...
Download InChI
Standard InChI Key WQVZLXWQESQGIF-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200323

Molecule Features

CHEMBL1200323 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adrenergic receptor antagonist Adrenergic receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cerebral HemorrhageD002543EFO:0005669intracerebral hemorrhage2ClinicalTrials
ClinicalTrials
Pre-EclampsiaD011225EFO:0000668preeclampsia2ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov LABETALOL HYDROCHLORIDE
The Cochrane Collaboration LABETALOL HYDROCHLORIDE

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 CHEMBL1200323. 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
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
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.630
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.436
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.316



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.999
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.986
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.320

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
328.4 328.1787 2.14 8 95.58 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.21 9.3 2.72 .83 2 24 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL1200323. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WQVZLXWQESQGIF-UHFFFAOYSA-N
DailyMed labetalol hydrochloride
PubChem SID: 144204174 SID: 144213042 SID: 26747550 SID: 50106500 SID: 56422413 SID: 855542

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200323



ACToR 32780-64-6
ChEBI 6344
ChemicalBook CB8334888
eMolecules 539867
EPA CompTox Dashboard DTXSID0044654
MolPort MolPort-003-666-813
NIH Clinical Collection SAM002564217
PubChem 657196 71412
PubChem: Drugs of the Future 12013434
PubChem: Thomson Pharma 14877053
SureChEMBL SCHEMBL41230

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