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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107547
CHEMBL2107547
Compound Name DACEMAZINE
ChEMBL Synonyms DACEMAZINE
Max Phase 0
Trade Names
Molecular Formula C16H16N2OS

Additional synonyms for CHEMBL2107547 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CC(=O)N1c2ccccc2Sc3ccccc13
Standard InChI InChI=1S/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)20- ...
Download InChI
Standard InChI Key HKUCYAHWPVLPFN-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2107547

Molecule Features

CHEMBL2107547 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DACEMAZINE
The Cochrane Collaboration DACEMAZINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2107547. 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
CHEMBL231 Histamine H1 receptor Homo sapiens 0.995
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 0.967
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.864
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.818
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.816
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.571
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.471
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.431
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.380
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.336
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.332
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.324
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.312
CHEMBL2392 DNA polymerase beta Homo sapiens 0.253



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.999
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 0.996
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 0.992
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.902
CHEMBL2428 Myosin light chain kinase, smooth muscle Homo sapiens 0.880
CHEMBL231 Histamine H1 receptor Homo sapiens 0.843
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.550
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.425
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.372
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.337
CHEMBL4143 Calpain 2 Sus scrofa 0.309
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.268
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.253
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.228
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.222
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
284.4 284.0983 3.03 2 48.85 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
- 6.86 3.06 2.95 2 20 0.85

Structural Alerts

There are no structural alerts for CHEMBL2107547

Compound Cross References

ChemSpider ChemSpider:HKUCYAHWPVLPFN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107547



ACToR 518-61-6
EPA CompTox Dashboard DTXSID70199733
FDA SRS 88D34UY0QI
IBM Patent System 8C0D431FB075764A05A350F19DDE5873
MolPort MolPort-019-791-157
Nikkaji J6.586B
PubChem 68846
PubChem: Thomson Pharma 15344748
SureChEMBL SCHEMBL141968
ZINC ZINC000000000200

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