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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13291
CHEMBL13291
Compound Name FLUDIAZEPAM
ChEMBL Synonyms FLUDIAZEPAM
Max Phase 0
Trade Names
Molecular Formula C16H12ClFN2O

Additional synonyms for CHEMBL13291 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13
Standard InChI InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15( ...
Download InChI
Standard InChI Key ROYOYTLGDLIGBX-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL13291

Molecule Features

CHEMBL13291 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AnxietyD001007EFO:0005230anxiety0ATC

Clinical Data

ClinicalTrials.gov FLUDIAZEPAM
The Cochrane Collaboration FLUDIAZEPAM

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 CHEMBL13291. 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
CHEMBL250 Platelet activating factor receptor Homo sapiens 1.000
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 0.998
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.968
CHEMBL298 Cholecystokinin B receptor Homo sapiens 0.609

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 1.000
CHEMBL250 Platelet activating factor receptor Homo sapiens 1.000
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 0.982
CHEMBL298 Cholecystokinin B receptor Homo sapiens 0.980
CHEMBL4552 Peripheral-type benzodiazepine receptor Rattus norvegicus 0.973
CHEMBL3772 Metabotropic glutamate receptor 1 Homo sapiens 0.255

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
302.7 302.0622 3.29 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
- 1.89 2.62 2.62 2 21 0.8

Structural Alerts

There are no structural alerts for CHEMBL13291

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05B - ANXIOLYTICS
N05BA - Benzodiazepine derivatives
N05BA17 - fludiazepam

ChemSpider ChemSpider:ROYOYTLGDLIGBX-UHFFFAOYSA-N
Wikipedia Fludiazepam

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13291



ACToR 3900-31-0
ChEBI 31618
DrugBank DB01567
DrugCentral 1190
eMolecules 1986847
EPA CompTox Dashboard DTXSID00192277
FDA SRS 7F64A2K16Z
Human Metabolome Database HMDB0015513
IBM Patent System DDD72E8FFE5242F06D99A991DB6F498B
Nikkaji J3.410J
NMRShiftDB 20233879
PharmGKB PA164745609
PubChem 3369
PubChem: Drugs of the Future 22395274
PubChem: Thomson Pharma 15073015
SureChEMBL SCHEMBL156039

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