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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL64894
CHEMBL64894
Compound Name GENTIAN VIOLET
ChEMBL Synonyms Methylrosaniline Cl | Methylrosanilinium Cl | CRYSTAL VIOLET | GENAPAX | GV 11 | Pyoktanin | Viocid | GNF-Pf-880 | METHYL VIOLET | GENTIAN VIOLET | Gvs | METHYLROSANILINE CHLORIDE | METHYLROSANILINIUM CHLORIDE
Max Phase 4 (Approved)
Trade Names GENAPAX | GV 11 | Gvs | Methylrosaniline Cl | Methylrosanilinium Cl | Pyoktanin | Viocid
Molecular Formula C25H30ClN3

Additional synonyms for CHEMBL64894 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C) ...
Download SMILES
Standard InChI InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15- ...
Download InChI
Standard InChI Key ZXJXZNDDNMQXFV-UHFFFAOYSA-M

Sources

  • British National Formulary
  • DrugMatrix
  • Novartis Malaria Screening
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL64894

Molecule Features

CHEMBL64894 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:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HIV INFECTIONSD015658EFO:0000180HIV-1 INFECTION3ClinicalTrials

Clinical Data

ClinicalTrials.gov GENTIAN VIOLET
The Cochrane Collaboration GENTIAN VIOLET

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 CHEMBL64894. 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
CHEMBL6152 Alpha-synuclein Homo sapiens 1.000
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 1.000
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.965
CHEMBL3638 RAS guanyl releasing protein 3 Homo sapiens 0.920
CHEMBL2567 Protein kinase C alpha Mus musculus 0.759
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 0.746
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.708
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.569
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.551
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.536
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.496
CHEMBL5514 Huntingtin Homo sapiens 0.411
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.290
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.283
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.267
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.262
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.239
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.222
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.213



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6152 Alpha-synuclein Homo sapiens 1.000
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.951
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.887
CHEMBL2623 Acyl coenzyme A:cholesterol acyltransferase Oryctolagus cuniculus 0.874
CHEMBL3638 RAS guanyl releasing protein 3 Homo sapiens 0.872
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.734
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 0.629
CHEMBL3467 P-glycoprotein 1 Mus musculus 0.534
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.531
CHEMBL2567 Protein kinase C alpha Mus musculus 0.516
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.468
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.425
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.410
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.394
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.357
CHEMBL3004 Multidrug resistance-associated protein 1 Homo sapiens 0.326
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.283
CHEMBL220 Acetylcholinesterase Homo sapiens 0.234
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.229

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
372.5 372.244 4.92 4 9.49 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
- 4.07 1.2 1.2 2 28 0.71

Structural Alerts

There are 5 structural alerts for CHEMBL64894. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZXJXZNDDNMQXFV-UHFFFAOYSA-M
PubChem SID: 144204635 SID: 144208960 SID: 144210888 SID: 170464787 SID: 17389869 SID: 26748060 SID: 26752909 SID: 538591
Wikipedia Crystal_violet Methyl_violet

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL64894



ACToR 23355-47-7 548-62-9
Brenda 44152 15685
ChEBI 41688
eMolecules 487689
EPA CompTox Dashboard DTXSID5020653
FDA SRS J4Z741D6O5
Mcule MCULE-6095016251
MolPort MolPort-001-783-921
PubChem 23424024 11057
PubChem: Thomson Pharma 14781713 14928660
Selleck Crystal-violet
SureChEMBL SCHEMBL9171

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