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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL451
CHEMBL451
Compound Name CHLORDIAZEPOXIDE
ChEMBL Synonyms CLOPOXIDE | Trakipeal | Chlordiazachel | Libritabs | CHLORDIAZEPOXIDE HYDROCHLORIDE | CHLORDIAZACHEL | LYGEN | Ro-5-0690 | CHLORDIAZEPOXIDE | Librium | RO 5-0690 | LIBRIUM | Lygen | CLOPOXIDE CHLORIDE | A-Poxide | Librelease | Zeisin | A-POXIDE
Max Phase 4 (Approved)
Trade Names A-POXIDE | Librelease | Zeisin | Clopoxide | Trakipeal | CHLORDIAZEPOXIDE HYDROCHLORIDE | Libritabs | CHLORDIAZACHEL | LYGEN | LIBRIUM | Librium
Molecular Formula C16H14ClN3O

Additional synonyms for CHEMBL451 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3
Standard InChI InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13 ...
Download InChI
Standard InChI Key ANTSCNMPPGJYLG-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • 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


CHEMBL451

Molecule Features

CHEMBL451 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:Y Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ANXIETYD001007EFO:0005230ANXIETY4ATC

Clinical Data

ClinicalTrials.gov CHLORDIAZEPOXIDE
The Cochrane Collaboration CHLORDIAZEPOXIDE

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 CHEMBL451. 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
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.214

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.423

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
299.8 299.0825 2.3 2 53.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.38 2.49 2.49 2 21 0.68

Structural Alerts

There are 3 structural alerts for CHEMBL451. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05B - ANXIOLYTICS
N05BA - Benzodiazepine derivatives
N05BA02 - chlordiazepoxide

ChemSpider ChemSpider:ANTSCNMPPGJYLG-UHFFFAOYSA-N
DailyMed chlordiazepoxide chlordiazepoxide hydrochloride
PubChem SID: 144205120 SID: 144205121 SID: 49648393
Wikipedia Chlordiazepoxide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL451



ACToR 58-25-3
BindingDB 50007664
Brenda 20183
ChEBI 3611
DrugBank DB00475
DrugCentral 594
eMolecules 901620
EPA CompTox Dashboard DTXSID4046022
FDA SRS 6RZ6XEZ3CR
Guide to Pharmacology 3370
Human Metabolome Database HMDB0014618
IBM Patent System 1B0797FA9873A7883D8AD865C50B1F58
LINCS LSM-5922
MolPort MolPort-002-051-367
NIH Clinical Collection SAM001246815
Nikkaji J2.332I
PubChem: Thomson Pharma 15345734
SureChEMBL SCHEMBL18474
ZINC ZINC000019632917

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