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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL452
CHEMBL452
Compound Name CLONAZEPAM
ChEMBL Synonyms RIVOTRIL | KLONOPIN | Ro-5-4023 | KLONOPIN RAPIDLY DISINTEGRATING | RO 5-4023 | CLONAZEPAM
Max Phase 4 (Approved)
Trade Names RIVOTRIL | KLONOPIN RAPIDLY DISINTEGRATING | KLONOPIN | CLONAZEPAM
Molecular Formula C15H10ClN3O3

Additional synonyms for CHEMBL452 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1
Standard InChI InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)2 ...
Download InChI
Standard InChI Key DGBIGWXXNGSACT-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL452

Molecule Features

CHEMBL452 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-A receptor; anion channel positive allosteric modulator GABA-A receptor; anion channel PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
EpilepsyD004827EFO:0000474epilepsy4ATC
ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
Burning Mouth SyndromeD002054EFO:1000850burning mouth syndrome0ClinicalTrials
REM Sleep Behavior DisorderD020187EFO:0007462REM sleep behavior disorder2ClinicalTrials
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
Epilepsia Partialis ContinuaD017036EFO:1000924epilepsia partialis continua3ClinicalTrials
Marijuana AbuseD002189EFO:0004218marijuana dependence2ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
NeuralgiaD009437EFO:0005762neuropathic pain1ClinicalTrials
Panic DisorderD016584EFO:0004262panic disorder2ClinicalTrials

Clinical Data

ClinicalTrials.gov CLONAZEPAM
The Cochrane Collaboration CLONAZEPAM

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 CHEMBL452. 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
CHEMBL208 Progesterone receptor Homo sapiens 1.000
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.991
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.982
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.974
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.957
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.952
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.945
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.939
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.925
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.916
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.855
CHEMBL6152 Alpha-synuclein Homo sapiens 0.737
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.718
CHEMBL2392 DNA polymerase beta Homo sapiens 0.715
CHEMBL5514 Huntingtin Homo sapiens 0.699
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.554
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.497
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.473
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.431
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.394



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL208 Progesterone receptor Homo sapiens 0.998
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.991
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.973
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.965
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.954
CHEMBL5514 Huntingtin Homo sapiens 0.927
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.910
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.841
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.834
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.783
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.733
CHEMBL6152 Alpha-synuclein Homo sapiens 0.690
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.597
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.547
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.540
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.506
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.477
CHEMBL4090 Protein kinase Pfmrk Plasmodium falciparum 0.462
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.388
CHEMBL2392 DNA polymerase beta Homo sapiens 0.295

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
315.7 315.0411 3.04 2 84.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.21 1.55 2.52 2.52 2 22 0.68

Structural Alerts

There are 5 structural alerts for CHEMBL452. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N03 - ANTIEPILEPTICS
N03A - ANTIEPILEPTICS
N03AE - Benzodiazepine derivatives
N03AE01 - clonazepam

ChemSpider ChemSpider:DGBIGWXXNGSACT-UHFFFAOYSA-N
DailyMed clonazepam
Wikipedia Clonazepam

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452



ACToR 1622-61-3 106955-87-7
BindingDB 50019213
ChEBI 3756
DrugBank DB01068
DrugCentral 703
eMolecules 535779
EPA CompTox Dashboard DTXSID1022845
FDA SRS 5PE9FDE8GB
Guide to Pharmacology 6963
Human Metabolome Database HMDB0015201
IBM Patent System 239B54E0BD5D329FB85B367D44331293
LINCS LSM-45776
NMRShiftDB 20237370
PharmGKB PA449050
PubChem 2802
PubChem: Thomson Pharma 14874486
SureChEMBL SCHEMBL38899
ZINC ZINC000003813003

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