Basic information about inhibitors

IPAD-DB ID	S00632
Name	(E)-1-(4-benzylpiperidin-1-yl)-3-(4-(4-(3, 4-dihydroisoquinolin-2(1H)-yl)butoxy)-3-methoxyphenyl)prop-2-en-1-one
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	-
InChI	-
InChIKey	-
Canonical SMILES	-
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	2.13±0.01 μM(EaAChE), 1.8±0.02 μM(RatAChE), 3.82±0.05 μM(HuAChE), 0.021±0.0005 μM(EqBCHE), 8.63±0.03 μM(RatBCHE), 0.07±0.01 μM(HuBCHE)
Inhibition	68.7±0.76%(Self-induced Aβ1-42  aggregation , 50μM), 50.8±0.81%(Self-induced Aβ1-42  aggregation , 25μM), 31.2±0.05%(Self-induced Aβ1-42  aggregation , 12.5μM)
Toxicity	Low toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)	PASS
Target Protein	Butyrylcholinesterase (BChE)
Effects	Inhibit Aβ1-42  fibrils formation, inhibit self-induced Aβ aggregation and disassemble the well-structured Aβ fibrils, had a wide therapeutic safety range on PC12 cells, improved cognitive deficit induced by scopolamine through increasing brain cholinergic activity
Research Models	Docking studies, in PC12 cells, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)
Volume(Computed by ADMETlab 2.0)
Density(Computed by ADMETlab 2.0)
nRing(Computed by ADMETlab 2.0)
MaxRing(Computed by ADMETlab 2.0)
nHet(Computed by ADMETlab 2.0)
fChar(Computed by ADMETlab 2.0)
nRig(Computed by ADMETlab 2.0)
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)
LogS(Computed by ADMETlab 2.0)
LogD(Computed by ADMETlab 2.0)

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)
Hbond Acceptor(Computed by SwissADME)
Hbond Donor(Computed by SwissADME)
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)
BBB(blood-brain barrier) Permeant(Computed by SwissADME)
P-gp Substrate(Computed by SwissADME)
CYP1A2 Inhibitor(Computed by SwissADME)
CYP2C19 Inhibitor(Computed by SwissADME)
CYP2C9 Inhibitor(Computed by SwissADME)
CYP2D6 Inhibitor(Computed by SwissADME)
CYP3A4 Inhibitor(Computed by SwissADME)
log Kp(Skin Permeation)(Computed by SwissADME)

Druglikeness

Lipinski(Computed by SwissADME)
Ghose(Computed by SwissADME)
Veber(Computed by SwissADME)
Egan(Computed by SwissADME)
Muegge(Computed by SwissADME)
Bioavailability Score(Computed by SwissADME)