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]
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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: CHEBI:81391
CAS Number: 106243-16-7
TTD ID: D05FYA
VARIDT ID: DR00535

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.