Details of the Drug

General Information of Drug (ID: DME1UNY)

Drug Name
3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-1H-indazole
Synonyms CHEMBL92958; SCHEMBL6989630; 3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-1H-indazole; BDBM50039720
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) 319.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H25N3
IUPAC Name
3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole
Canonical SMILES
C1CN(CCC1CCC2=C3C=CC=CC3=NN2)CC4=CC=CC=C4
InChI
InChI=1S/C21H25N3/c1-2-6-18(7-3-1)16-24-14-12-17(13-15-24)10-11-21-19-8-4-5-9-20(19)22-23-21/h1-9,17H,10-16H2,(H,22,23)
InChIKey
NPZKLBFCTYVTBS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9996081
TTD ID
D0E2LR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
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
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A docking score function for estimating ligand-protein interactions: application to acetylcholinesterase inhibition. J Med Chem. 2004 Oct 21;47(22):5492-500.