Details of the Drug

General Information of Drug (ID: DM8S593)

Drug Name
Thioperamide
Synonyms
Thioperamide; 106243-16-7; Thioperamide maleate; MR 12842; UNII-II4319BWUI; 1-Piperidinecarbothioamide, N-cyclohexyl-4-(1H-imidazol-4-yl)-; II4319BWUI; N-Cyclohexy-4-(imidazol-4-yl)-1-piperidinecarbothioamide; CHEMBL260374; N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide; CHEBI:81391; N-Cyclohexyl-4-(1H-imidazol-5-yl)-1-piperidinecarbothioamide; Tocris-0644; Lopac-T-123; Lopac0_001214; SCHEMBL2235762; GTPL1267; AC1MI071; BDBM22914; DTXSID50147555; MolPort-023-275-907; MolPort-015-163-994
Indication
Disease Entry ICD 11 Status REF
Cognitive impairment 6D71 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 292.4
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H24N4S
IUPAC Name
N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
Canonical SMILES
C1CCC(CC1)NC(=S)N2CCC(CC2)C3=CN=CN3
InChI
InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
InChIKey
QKDDJDBFONZGBW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3035905
ChEBI ID
CHEMBL260374
CAS Number
106243-16-7
TTD ID
D05FYA
VARIDT ID
DR00535
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Antagonist [2]
Histamine H4 receptor (H4R) TTXJ178 HRH4_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cognitive impairment
ICD Disease Classification 6D71
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1267).
2 The histamine H3 receptor: from gene cloning to H3 receptor drugs. Nat Rev Drug Discov. 2005 Feb;4(2):107-20.
3 Role of histamine in short- and long-term effects of methamphetamine on the developing mouse brain. J Neurochem. 2008 Nov;107(4):976-86.