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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL550495
CHEMBL550495
Compound Name METHYLENE BLUE CHLORIDE HYDRATE
ChEMBL Synonyms METHYLTHIONINIUM CHLORIDE | METHYLTHIONINE CHLORIDE | METHYLTHIONINE HYDROCHLORIDE | METHYLENE BLUE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C16H24ClN3O3S

Additional synonyms for CHEMBL550495 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.O.O.[Cl-].CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1
Standard InChI InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16- ...
Download InChI
Standard InChI Key XQAXGZLFSSPBMK-UHFFFAOYSA-M

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL550495

Molecule Features

CHEMBL550495 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ABSCESSD000038EFO:0003030ABSCESS1ClinicalTrials
LIVER DISEASESD008107EFO:0001421LIVER DISEASE3ClinicalTrials
MALARIA, FALCIPARUMD016778EFO:0007444PLASMODIUM FALCIPARUM MALARIA2ClinicalTrials
MALARIAD008288EFO:0001068MALARIA2ClinicalTrials
COLORECTAL NEOPLASMSD015179EFO:0000365COLORECTAL ADENOCARCINOMA2ClinicalTrials
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA2ClinicalTrials
SEPSISD018805EFO:0001420SEPSIS1ClinicalTrials

Clinical Data

ClinicalTrials.gov METHYLENE BLUE CHLORIDE HYDRATE
The Cochrane Collaboration METHYLENE BLUE CHLORIDE HYDRATE

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 CHEMBL550495. 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 CHEMBL550495. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V04 - DIAGNOSTIC AGENTS
V04C - OTHER DIAGNOSTIC AGENTS
V04CG - Tests for gastric secretion
V04CG05 - methylthioninium chloride

V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AB - Antidotes
V03AB17 - methylthioninium chloride

ChemSpider ChemSpider:XQAXGZLFSSPBMK-UHFFFAOYSA-M
DailyMed methylene blue
PubChem SID: 144209723 SID: 17388909

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL550495



ACToR 7220-79-3
eMolecules 711545 14089957
EPA CompTox Dashboard DTXSID0025600
FDA SRS T42P99266K
MolPort MolPort-004-963-308
PubChem 104827
PubChem: Thomson Pharma 163528845
SureChEMBL SCHEMBL1207311

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