Details of the Drug

General Information of Drug (ID: DMQSEF6)

Drug Name
1-(1-(thiophen-2-yl)ethylidene)thiosemicarbazide
Synonyms
CHEMBL401925; 1-(2-thienyl)ethanone thiosemicarbazone; AC1NT9MW; ZINC4603414; BDBM50376204; AKOS006242416; AKOS002388583; 1-(2-Thienyl)ethanonethiosemicarbazone; [(Z)-1-thiophen-2-ylethylideneamino]thiourea
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 199.3
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H9N3S2
IUPAC Name
[(Z)-1-thiophen-2-ylethylideneamino]thiourea
Canonical SMILES
C/C(=N/NC(=S)N)/C1=CC=CS1
InChI
InChI=1S/C7H9N3S2/c1-5(9-10-7(8)11)6-3-2-4-12-6/h2-4H,1H3,(H3,8,10,11)/b9-5-
InChIKey
PJVHAJJEMJNPHN-UITAMQMPSA-N
Cross-matching ID
PubChem CID
5375570
TTD ID
D0Q5RG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Procathepsin L (CTSL) OTYTUW29 CATL1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 1-(1-Arylethylidene)thiosemicarbazide derivatives: a new class of tyrosinase inhibitors. Bioorg Med Chem. 2008 Feb 1;16(3):1096-102.
2 Novel inhibitors of severe acute respiratory syndrome coronavirus entry that act by three distinct mechanisms. J Virol. 2013 Jul;87(14):8017-28. doi: 10.1128/JVI.00998-13. Epub 2013 May 15.