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Compound Detail

CHEMBL1084033

1-(1-(4-FLUOROPHENYL)-2-(2-(TRIFLUOROMETHOXY)PHENYL)ETHYL)PIPERAZINE (ENANTIOMERIC MIX)
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Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084033
Name 1-(1-(4-FLUOROPHENYL)-2-(2-(TRIFLUOROMETHOXY)PHENYL)ETHYL)PIPERAZINE (ENANTIOMERIC MIX)
Phase Preclinical
Structure Type MOL
InChI Key SQSFWPVYWBTHEX-UHFFFAOYSA-N
6
Targets
17
Activities
2
Assay Types
7
PK Parameters
10
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.91
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20F4N2O
MW 368.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.17

Activity Summary

Ki 9 meas. best 7.82
IC50 8 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.82 7.6267 15.0 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.52 7.17 30.0 3
Cytochrome P450 2D6
CHEMBL289
 IC50 5.85 5.645 1400.0 2
Unchecked
CHEMBL612545
 IC50 5.85 5.6267 1420.0 3
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.6 5.49 2490.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.3 5.1367 4950.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 19.0 mL.min-1.kg-1 Canis lupus familiaris
T1/2 2.0 hr Homo sapiens
T1/2 1.35 hr Homo sapiens
T1/2 2.0 hr Homo sapiens
T1/2 0.2833 hr Canis lupus familiaris
T1/2 6.0 hr Canis lupus familiaris
Vd 7.0 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 = 15.0 nM 7.82 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scin... 20471260
Sodium-dependent serotonin transporter Ki = 24.0 nM 7.62 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scin... 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 serotonin transporter Ki = 36.0 nM 7.44 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scin... 20471260
Sodium-dependent noradrenaline transporter Ki = 51.0 nM 7.29 Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scint... 20471260
Sodium-dependent noradrenaline transporter Ki = 200.0 nM 6.7 Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scint... 20471260
Unchecked IC50 = 1420.0 nM 5.85 Inhibition of tetrodotoxin-sensitive sodium channel 20471260
Cytochrome P450 2D6 IC50 = 1400.0 nM 5.85 Inhibition of CYP2D6 20471260
Sodium-dependent dopamine transporter Ki = 2490.0 nM 5.6 Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintil... 20471260
Sodium-dependent dopamine transporter Ki = 2620.0 nM 5.58 Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintil... 20471260
Unchecked IC50 = 2960.0 nM 5.53 Inhibition of tetrodotoxin-sensitive sodium channel 20471260
Unchecked IC50 = 3140.0 nM 5.5 Inhibition of tetrodotoxin-sensitive sodium channel 20471260
Cytochrome P450 2D6 IC50 = 3600.0 nM 5.44 Inhibition of CYP2D6 20471260
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4950.0 nM 5.3 Displacement of [3H]dofetilide from human ERG 20471260
Sodium-dependent dopamine transporter Ki = 5090.0 nM 5.29 Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintil... 20471260
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8050.0 nM 5.09 Displacement of [3H]dofetilide from human ERG 20471260
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9640.0 nM 5.02 Displacement of [3H]dofetilide from human ERG 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 Unchecked 3
20471260 10.1016/j.bmcl.2010.04.052 Canis familiaris 3
20471260 10.1016/j.bmcl.2010.04.052 Cytochrome P450 2D6 2
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