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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL405110
CHEMBL405110
Compound Name METHYLTHIONINIUM CHLORIDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H18ClN3S

Additional synonyms for CHEMBL405110 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1
Standard InChI InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12 ...
Download InChI
Standard InChI Key CXKWCBBOMKCUKX-UHFFFAOYSA-M

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL405110

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 CHEMBL405110. 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
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 1.000
CHEMBL5247 Serine/threonine-protein kinase ILK-1 Homo sapiens 1.000
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 1.000
CHEMBL3268 PI4-kinase beta subunit Homo sapiens 1.000
CHEMBL1981 Insulin receptor Homo sapiens 0.947
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.881
CHEMBL6152 Alpha-synuclein Homo sapiens 0.850
CHEMBL1255164 Probable protein-cysteine N-palmitoyltransferase porcupine Mus musculus 0.844
CHEMBL4224 Dual specificty protein kinase CLK1 Homo sapiens 0.823
CHEMBL3667 PI4-kinase alpha subunit Homo sapiens 0.801
CHEMBL3357 Interleukin-1 receptor-associated kinase 1 Homo sapiens 0.644
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.426
CHEMBL6101 Signal transducer and activator of transcription 1-alpha/beta Homo sapiens 0.393
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.338
CHEMBL3638 RAS guanyl releasing protein 3 Homo sapiens 0.330
CHEMBL2384 Adenosine kinase Rattus norvegicus 0.278
CHEMBL3778 Interleukin-1 receptor-associated kinase 4 Homo sapiens 0.251
CHEMBL3836 LIM domain kinase 1 Homo sapiens 0.222
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.202



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 1.000
CHEMBL5150 Luciferin 4-monooxygenase Photuris pennsylvanica 1.000
CHEMBL5247 Serine/threonine-protein kinase ILK-1 Homo sapiens 0.999
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.999
CHEMBL3667 PI4-kinase alpha subunit Homo sapiens 0.994
CHEMBL6152 Alpha-synuclein Homo sapiens 0.989
CHEMBL6101 Signal transducer and activator of transcription 1-alpha/beta Homo sapiens 0.960
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.921
CHEMBL1981 Insulin receptor Homo sapiens 0.719
CHEMBL1255164 Probable protein-cysteine N-palmitoyltransferase porcupine Mus musculus 0.682
CHEMBL3467 P-glycoprotein 1 Mus musculus 0.682
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.681
CHEMBL3268 PI4-kinase beta subunit Homo sapiens 0.680
CHEMBL6194 Pteridine reductase 1 Leishmania major 0.523
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.482
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.449
CHEMBL4464 Acyl coenzyme A:cholesterol acyltransferase 1 Mus musculus 0.422
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.391
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.316
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.273

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
284.4 284.1221 3.04 1 43.91 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.89 -.84 -.85 1 20 0.59

Structural Alerts

There are 6 structural alerts for CHEMBL405110. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CXKWCBBOMKCUKX-UHFFFAOYSA-M
PubChem SID: 144206050 SID: 144212404 SID: 170465461 SID: 24811249
Wikipedia Methylene_blue Rember

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL405110



ACToR 105504-42-5 61-73-4
ChEBI 6872
DrugBank DB09241
eMolecules 475553 718289
EPA CompTox Dashboard DTXSID0023296
FDA SRS 8NAP7826UB
KEGG Ligand C00220
Mcule MCULE-7744087830
MolPort MolPort-001-494-481
PubChem 6099
PubChem: Thomson Pharma 14874685 14923801
SureChEMBL SCHEMBL1351

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