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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105340
CHEMBL2105340
Compound Name PYRVINIUM CHLORIDE
ChEMBL Synonyms PYRVINIUM CHLORIDE
Max Phase 0
Trade Names
Molecular Formula C26H28ClN3

Additional synonyms for CHEMBL2105340 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c3C)c4ccccc4)[n+]2C)c1
Standard InChI InChI=1S/C26H28N3.ClH/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-2 ...
Download InChI
Standard InChI Key IKUGNXPCGVYRHO-UHFFFAOYSA-M

Alternate Forms of Compound in ChEMBL


CHEMBL2105340

Molecule Features

CHEMBL2105340 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105340. 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
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 1.000
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.999
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.997
CHEMBL1075051 Dihydrofolate reductase Bos taurus 0.982
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.982
CHEMBL1981 Insulin receptor Homo sapiens 0.899
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.827
CHEMBL6152 Alpha-synuclein Homo sapiens 0.823
CHEMBL5514 Huntingtin Homo sapiens 0.746
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.728
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.686
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.622
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.605
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.313
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.249
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.226



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 1.000
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.969
CHEMBL5514 Huntingtin Homo sapiens 0.947
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.940
CHEMBL1293266 Nucleotide-binding oligomerization domain-containing protein 2 Homo sapiens 0.938
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.931
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.885
CHEMBL1075051 Dihydrofolate reductase Bos taurus 0.867
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.855
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.790
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.599
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.589
CHEMBL3411 Prenyl protein specific protease Homo sapiens 0.540
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.527
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.447
CHEMBL6152 Alpha-synuclein Homo sapiens 0.447
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.212

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
382.5 382.2283 6.24 4 12.05 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.17 3.12 2.93 4 29 0.38

Structural Alerts

There are 4 structural alerts for CHEMBL2105340. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IKUGNXPCGVYRHO-UHFFFAOYSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105340



ACToR 548-84-5
FDA SRS MT7O310S39
PubChem 6433474
PubChem: Thomson Pharma 15006545
SureChEMBL SCHEMBL646419

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