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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL55400
CHEMBL55400
Compound Name PROFLAVINE
ChEMBL Synonyms PROFLAVINE SULFATE | PROFLAVINE DIHYDROCHLORIDE | PROFLAVINE | Proflavine Hemisulfate
Max Phase 4 (Approved)
Trade Names
Molecular Formula C13H11N3

Additional synonyms for CHEMBL55400 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc2cc3ccc(N)cc3nc2c1
Standard InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8) ...
Download InChI
Standard InChI Key WDVSHHCDHLJJJR-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL55400

Molecule Features

CHEMBL55400 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
BARRETT ESOPHAGUSD001471EFO:0000280BARRETT'S ESOPHAGUS0ClinicalTrials
STOMACH NEOPLASMSD013274EFO:0000178GASTRIC CARCINOMA1ClinicalTrials
ADENOMATOUS POLYPOSIS COLID011125EFO:0000662POLYP0ClinicalTrials
CARCINOMA, SQUAMOUS CELLD002294EFO:0000707SQUAMOUS CELL CARCINOMA0ClinicalTrials
UTERINE NEOPLASMSD014594EFO:0003859UTERINE NEOPLASM2ClinicalTrials

Clinical Data

ClinicalTrials.gov PROFLAVINE
The Cochrane Collaboration PROFLAVINE

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 CHEMBL55400. 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
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.389
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 0.324

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2916 Telomerase reverse transcriptase Homo sapiens 0.992
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.585
CHEMBL1952 Thymidylate synthase Homo sapiens 0.498
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 0.389
CHEMBL6137 Thymidylate synthase Escherichia coli 0.326

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
209.3 209.0953 1.86 0 64.92 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.67 1.83 -.09 3 16 0.44

Structural Alerts

There are 7 structural alerts for CHEMBL55400. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WDVSHHCDHLJJJR-UHFFFAOYSA-N
PubChem SID: 29218003
Wikipedia Proflavine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL55400



ACToR 92-62-6
BindingDB 12590
Brenda 6016 15932
ChEBI 8452
DrugBank DB01123
DrugCentral 2277
eMolecules 666758
EPA CompTox Dashboard DTXSID9043776
FDA SRS CY3RNB3K4T
Human Metabolome Database HMDB15255
IBM Patent System 9A4CF00292B058DD11BC854F6C6CA5BC
KEGG Ligand C11181
Mcule MCULE-9362278105
Nikkaji J3.930F
NMRShiftDB 20200750
PDBe PRL
PharmGKB PA164748742
PubChem 7099
PubChem: Thomson Pharma 14773275
SureChEMBL SCHEMBL27386
ZINC ZINC000003775644

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