Details of the Drug

General Information of Drug (ID: DMGQE8D)

Drug Name
3-(4-cyclohexylthiosemicarbazono)methyl-phenol
Synonyms CHEMBL387708; 3-(4-cyclohexylthiosemicarbazono)methyl-phenol; BDBM50216118; (Z)-3-Hydroxybenzaldehyde 4-cyclohexyl thiosemicarbazone
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) 277.39
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H19N3OS
IUPAC Name
1-cyclohexyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
Canonical SMILES
C1CCC(CC1)NC(=S)N/N=C/C2=CC(=CC=C2)O
InChI
InChI=1S/C14H19N3OS/c18-13-8-4-5-11(9-13)10-15-17-14(19)16-12-6-2-1-3-7-12/h4-5,8-10,12,18H,1-3,6-7H2,(H2,16,17,19)/b15-10+
InChIKey
GVMJJZTZCKCYTK-XNTDXEJSSA-N
Cross-matching ID
PubChem CID
9729029
ChEBI ID
CHEMBL387708
TTD ID
D06IMK
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steryl-sulfatase (STS) TTHM0R1 STS_HUMAN Inhibitor [1]
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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
Steryl-sulfatase (STS) DTT STS 1.80E-38 -0.79 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Thiosemicarbazones of formyl benzoic acids as novel potent inhibitors of estrone sulfatase. J Med Chem. 2007 Jul 26;50(15):3661-6.