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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12
CHEMBL12
Compound Name DIAZEPAM
ChEMBL Synonyms RO 5-2807 | Apozepam | Diazepam intensol | DIASTAT | E-Pam | LA III | Relanium | Valrelease | Dizac | Stesolid | VALIUM | Q-pam | Tranimul | Vivol | Scriptopam | Serenack | DIAZEPAM | Diastat acudial | Paxel | WY-3467
Max Phase 4 (Approved)
Trade Names DIASTAT | Relanium | Valrelease | Diazepam | Dizac | Stesolid | VALIUM | Q-pam | Tranimul | Vivol | Scriptopam | Serenack | Diastat acudial | Paxel | Apozepam | Diazepam intensol | E-Pam
Molecular Formula C16H13ClN2O

Additional synonyms for CHEMBL12 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13
Standard InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15( ...
Download InChI
Standard InChI Key AAOVKJBEBIDNHE-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • Open TG-GATEs
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL12

Molecule Features

CHEMBL12 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:Y 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
SEIZURESD012640HP:0001250SEIZURES2ClinicalTrials
PAIND010146EFO:0003843PAIN2ClinicalTrials
ANXIETYD001007EFO:0005230ANXIETY4ATC
ClinicalTrials
EPILEPSYD004827EFO:0000474EPILEPSY2ClinicalTrials

Clinical Data

ClinicalTrials.gov DIAZEPAM
The Cochrane Collaboration DIAZEPAM

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 CHEMBL12. 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
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 1.000
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.990
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 0.904
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.733
CHEMBL1163125 Bromodomain-containing protein 4 Homo sapiens 0.450

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 1.000
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.987
CHEMBL1163125 Bromodomain-containing protein 4 Homo sapiens 0.906
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.600
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 0.568

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
284.7 284.0716 3.17 1 32.67 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.4 2.8 2.8 2 20 0.81

Structural Alerts

There are no structural alerts for CHEMBL12

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05B - ANXIOLYTICS
N05BA - Benzodiazepine derivatives
N05BA01 - diazepam

ChemSpider ChemSpider:AAOVKJBEBIDNHE-UHFFFAOYSA-N
DailyMed diazepam
PubChem SID: 124893574 SID: 144206622 SID: 144209656 SID: 170464626
Wikipedia Diazepam

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12



ACToR 439-14-5 11100-37-1
Atlas diazepam
BindingDB 50000766
Brenda 145051 145966 2437
ChEBI 49575
DrugBank DB00829
DrugCentral 852
eMolecules 536763
EPA CompTox Dashboard DTXSID4020406
FDA SRS Q3JTX2Q7TU
Guide to Pharmacology 3364
Human Metabolome Database HMDB0014967
IBM Patent System 10C2DCBD238615091B9B54A475769A51
KEGG Ligand C06948
LINCS LSM-2359
Mcule MCULE-8990989144
NIH Clinical Collection SAM001246536
Nikkaji J2.044C
NMRShiftDB 10016206
PDBe DZP
PharmGKB PA449283
PubChem 3016
PubChem: Thomson Pharma 14799843
Recon C06948
SureChEMBL SCHEMBL21442
ZINC ZINC000000006427

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