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Compound Detail

CHEMBL213754

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CCCOc1ccccc1CC(c1ccccc1)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213754
Phase Preclinical
Structure Type MOL
InChI Key PSIGDYKJTYBHDY-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

324.5
MW (Da)
3.66
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N2O
MW 324.47
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 3 meas. best 7.66
Ki 3 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.75 7.75 18.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.66 7.66 22.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.51 7.51 31.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.51 7.51 31.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.71 5.71 1950.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.23 5.23 5840.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.7667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 18.0 nM 7.75 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scin... 20471260
Sodium-dependent serotonin transporter IC50 = 22.0 nM 7.66 Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells 16750359
Sodium-dependent noradrenaline transporter IC50 = 31.0 nM 7.51 Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells 16750359
Sodium-dependent noradrenaline transporter Ki = 31.0 nM 7.51 Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scint... 20471260
Sodium-dependent dopamine transporter Ki = 1950.0 nM 5.71 Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintil... 20471260
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5840.0 nM 5.23 Displacement of [3H]dofetilide from human ERG 20471260

Literature References

PubMed DOI Target Context # Activities
16750359 10.1016/j.bmcl.2006.05.051 Sodium-dependent dopamine transporter 1
16750359 10.1016/j.bmcl.2006.05.051 Sodium-dependent noradrenaline transporter 1
16750359 10.1016/j.bmcl.2006.05.051 Sodium-dependent serotonin transporter 1
20471260 10.1016/j.bmcl.2010.04.052 Sodium-dependent serotonin transporter 1
20471260 10.1016/j.bmcl.2010.04.052 Sodium-dependent noradrenaline transporter 1
20471260 10.1016/j.bmcl.2010.04.052 Sodium-dependent dopamine transporter 1
20471260 10.1016/j.bmcl.2010.04.052 Voltage-gated inwardly rectifying potassium channel KCNH2 1
20471260 10.1016/j.bmcl.2010.04.052 Liver microsomes 1

Data from ChEMBL 36 via Core Engine