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Compound Detail

CHEMBL1083708

1-(2-(2-(DIFLUOROMETHOXY)PHENYL)-1-PHENYLETHYL)PIPERAZINE (ENANTIOMERIC MIX)
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FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1083708
Name 1-(2-(2-(DIFLUOROMETHOXY)PHENYL)-1-PHENYLETHYL)PIPERAZINE (ENANTIOMERIC MIX)
Phase Preclinical
Structure Type MOL
InChI Key VCVDPONUNCPTCQ-UHFFFAOYSA-N
6
Targets
18
Activities
2
Assay Types
7
PK Parameters
10
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.48
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22F2N2O
MW 332.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.25

Activity Summary

IC50 9 meas. best 5.53
Ki 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.22 7.9633 6.0 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.55 7.2733 28.0 3
Unchecked
CHEMBL612545
 IC50 5.53 5.39 2970.0 3
Cytochrome P450 2D6
CHEMBL289
 IC50 5.52 5.1167 3000.0 3
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.5 5.3867 3160.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.97 4.8967 10700.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 87.0 mL.min-1.kg-1 Canis lupus familiaris
T1/2 1.05 hr Canis lupus familiaris
T1/2 2.0 hr Homo sapiens
T1/2 1.2 hr Homo sapiens
T1/2 0.7333 hr Homo sapiens
T1/2 1.8 hr Canis lupus familiaris
Vd 13.6 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 6.0 nM 8.22 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scin... 20471260
Sodium-dependent serotonin transporter Ki = 8.0 nM 8.1 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scin... 20471260
Sodium-dependent serotonin transporter Ki = 27.0 nM 7.57 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scin... 20471260
Sodium-dependent noradrenaline transporter Ki = 28.0 nM 7.55 Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scint... 20471260
Sodium-dependent noradrenaline transporter Ki = 30.0 nM 7.52 Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scint... 20471260
Sodium-dependent noradrenaline transporter Ki = 180.0 nM 6.75 Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scint... 20471260
Unchecked IC50 = 2970.0 nM 5.53 Inhibition of tetrodotoxin-sensitive sodium channel 20471260
Cytochrome P450 2D6 IC50 = 3000.0 nM 5.52 Inhibition of CYP2D6 20471260
Sodium-dependent dopamine transporter Ki = 3160.0 nM 5.5 Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintil... 20471260
Sodium-dependent dopamine transporter Ki = 3290.0 nM 5.48 Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintil... 20471260
Unchecked IC50 = 4700.0 nM 5.33 Inhibition of tetrodotoxin-sensitive sodium channel 20471260
Unchecked IC50 = 4890.0 nM 5.31 Inhibition of tetrodotoxin-sensitive sodium channel 20471260
Cytochrome P450 2D6 IC50 = 4900.0 nM 5.31 Inhibition of CYP2D6 20471260
Sodium-dependent dopamine transporter Ki = 6560.0 nM 5.18 Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintil... 20471260
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10700.0 nM 4.97 Displacement of [3H]dofetilide from human ERG 20471260
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12700.0 nM 4.9 Displacement of [3H]dofetilide from human ERG 20471260
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 15300.0 nM 4.82 Displacement of [3H]dofetilide from human ERG 20471260
Cytochrome P450 2D6 IC50 = 30000.0 nM 4.52 Inhibition of CYP2D6 20471260

Literature References

PubMed DOI Target Context # Activities
20471260 10.1016/j.bmcl.2010.04.052 Sodium-dependent serotonin transporter 3
20471260 10.1016/j.bmcl.2010.04.052 Sodium-dependent noradrenaline transporter 3
20471260 10.1016/j.bmcl.2010.04.052 Sodium-dependent dopamine transporter 3
20471260 10.1016/j.bmcl.2010.04.052 Voltage-gated inwardly rectifying potassium channel KCNH2 3
20471260 10.1016/j.bmcl.2010.04.052 Liver microsomes 3
20471260 10.1016/j.bmcl.2010.04.052 Cytochrome P450 2D6 3
20471260 10.1016/j.bmcl.2010.04.052 Unchecked 3
20471260 10.1016/j.bmcl.2010.04.052 Canis familiaris 3
20471260 10.1016/j.bmcl.2010.04.052 ADMET 1
20471260 10.1016/j.bmcl.2010.04.052 Plasma 1

Data from ChEMBL 36 via Core Engine