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Compound Detail

CHEMBL114275

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CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114275
Phase Preclinical
Structure Type MOL
InChI Key WDZSPNFWRVITEJ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

399.3
MW (Da)
4.00
ALogP
3
HBA
1
HBD
23.5
PSA (Ų)
0.77
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 C16H18INOS
MW 399.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.03

Activity Summary

Ki 7 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 10.05 10.02 0.1 3
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 10.01 10.005 0.1 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.63 6.63 234.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.09 nM 10.05 Binding affinity for serotonin transporter expressed in LCK PK1 cells 15456270
Sodium-dependent serotonin transporter Ki = 0.097 nM 10.01 In vitro binding affinity in LLC-PK1 cells by SERT binding assay by using [125I]... 12361398
Sodium-dependent serotonin transporter Ki = 0.097 nM 10.01 In vitro binding affinity against Serotonin transporter (SERT) from LLC-PK1 cell... 9986702
Sodium-dependent serotonin transporter Ki = 0.1 nM 10.0 Displacement of [125I]IPT from SERT in rat brain cortex membrane 18793858
Sodium-dependent serotonin transporter Ki = 0.1 nM 10.0 Inhibition of [125I]IPT uptake at SERT (unknown origin) expressed in LLC-PK1 cel... 23265880
Sodium-dependent noradrenaline transporter Ki = 234.0 nM 6.63 In vitro binding affinity against monoamine transporter NET (norepinephrine tran... 9986702
Sodium-dependent noradrenaline transporter Ki = 234.0 nM 6.63 Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells 15456270

Literature References

PubMed DOI Target Context # Activities
12361398 10.1021/jm020167y Sodium-dependent serotonin transporter 1
9986702 10.1021/jm9806751 Sodium-dependent serotonin transporter 1
9986702 10.1021/jm9806751 Sodium-dependent dopamine transporter 1
9986702 10.1021/jm9806751 Sodium-dependent noradrenaline transporter 1
15456270 10.1021/jm049917p Sodium-dependent serotonin transporter 1
15456270 10.1021/jm049917p Sodium-dependent dopamine transporter 1
15456270 10.1021/jm049917p Sodium-dependent noradrenaline transporter 1
18793858 10.1016/j.bmc.2008.08.002 Sodium-dependent serotonin transporter 1
23265880 10.1016/j.bmcl.2012.11.043 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine