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Compound Detail

CHEMBL245880

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Clc1cccc(CN(C2CCOCC2)[C@H]2CCNC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245880
Phase Preclinical
Structure Type MOL
InChI Key PIMIZGGCAMLEJJ-AWEZNQCLSA-N
5
Targets
9
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

329.3
MW (Da)
3.34
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22Cl2N2O
MW 329.27
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.05

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.3 8.3 5.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.0 8.0 10.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.05 7.05 89.0 2
Liver microsomes
CHEMBL613373
 IC50 7.0 7.0 100.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.32 5.32 4800.0 2

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 5.0 nM 8.3 Inhibition of [3H]NA from human NET expressed in HEK293 cells 17267217
Sodium-dependent noradrenaline transporter IC50 = 5.0 nM 8.3 Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells 18621528
Sodium-dependent serotonin transporter IC50 = 10.0 nM 8.0 Inhibition of [3H]5-HT from human SERT expressed in HEK293 cells 17267217
Sodium-dependent serotonin transporter IC50 = 10.0 nM 8.0 Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells 18621528
Sodium-dependent dopamine transporter IC50 = 89.0 nM 7.05 Inhibition of [3H]DA from human DAT expressed in HEK293 cells 17267217
Sodium-dependent dopamine transporter IC50 = 89.0 nM 7.05 Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells 18621528
Liver microsomes IC50 = 100.0 nM 7.0 Metabolic stability in human liver microsomes 18621528
Cytochrome P450 2D6 IC50 = 4800.0 nM 5.32 Inhibition of human CYP2D6 17267217
Cytochrome P450 2D6 IC50 = 4800.0 nM 5.32 Inhibition of CYP2D6 18621528

Literature References

PubMed DOI Target Context # Activities
17267217 10.1016/j.bmcl.2007.01.020 Unchecked 2
17267217 10.1016/j.bmcl.2007.01.020 Sodium-dependent serotonin transporter 1
17267217 10.1016/j.bmcl.2007.01.020 Sodium-dependent noradrenaline transporter 1
17267217 10.1016/j.bmcl.2007.01.020 Sodium-dependent dopamine transporter 1
17267217 10.1016/j.bmcl.2007.01.020 Liver microsomes 1
17267217 10.1016/j.bmcl.2007.01.020 Cytochrome P450 2D6 1
18621528 10.1016/j.bmcl.2008.06.071 Sodium-dependent noradrenaline transporter 1
18621528 10.1016/j.bmcl.2008.06.071 Sodium-dependent serotonin transporter 1
18621528 10.1016/j.bmcl.2008.06.071 Sodium-dependent dopamine transporter 1
18621528 10.1016/j.bmcl.2008.06.071 Liver microsomes 1
18621528 10.1016/j.bmcl.2008.06.071 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine