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Compound Detail

CHEMBL278165

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

Basic Information

ChEMBL ID CHEMBL278165
Phase Preclinical
Structure Type MOL
InChI Key CHLYWPGOYPDIPF-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
4.15
ALogP
3
HBA
1
HBD
23.5
PSA (Ų)
0.87
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 C16H18BrNOS
MW 352.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.82

Activity Summary

Ki 5 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.28 9.28 0.5 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.72 8.72 1.9 1
Norepinephrine transporter
CHEMBL304
 Ki 8.24 8.24 5.8 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.46 7.46 35.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.02 6.02 950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.52 nM 9.28 In vitro binding affinity against Serotonin transporter (SERT) from LLC-PK1 cell... 9986702
Sodium-dependent serotonin transporter Ki = 1.92 nM 8.72 Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cort... 11881994
Norepinephrine transporter Ki = 5.8 nM 8.24 Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat ... 11881994
Sodium-dependent noradrenaline transporter Ki = 35.0 nM 7.46 In vitro binding affinity against monoamine transporter NET (norepinephrine tran... 9986702
Sodium-dependent dopamine transporter Ki = 950.0 nM 6.02 Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat stria... 11881994

Literature References

PubMed DOI Target Context # Activities
11881994 10.1021/jm010939a Sodium-dependent serotonin transporter 1
11881994 10.1021/jm010939a Sodium-dependent dopamine transporter 1
11881994 10.1021/jm010939a Norepinephrine 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

Data from ChEMBL 36 via Core Engine