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Compound Detail

CHEMBL190937

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CN(C)Cc1ccccc1Sc1ccc(CO)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190937
Phase Preclinical
Structure Type MOL
InChI Key IAGCXXVAWFKIDP-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
2.97
ALogP
4
HBA
2
HBD
49.5
PSA (Ų)
0.83
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 C16H20N2OS
MW 288.42
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.57

Activity Summary

Ki 7 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.24 9.1933 0.6 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.52 6.38 303.0 3
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.44 5.44 3608.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.57 nM 9.24 In vitro inhibition of [3H]citalopram binding to human serotonin transporter exp... 15974579
Sodium-dependent serotonin transporter Ki = 0.57 nM 9.24 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells 18085744
Sodium-dependent serotonin transporter Ki = 0.8 nM 9.1 In vitro displacement of [3H]paroxetine from human serotonin transporter express... 15801845
Sodium-dependent noradrenaline transporter Ki = 303.0 nM 6.52 In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expr... 15974579
Sodium-dependent noradrenaline transporter Ki = 303.0 nM 6.52 Displacement of [3H]nisoxetine from human NET t expressed in HEK293 cells 18085744
Sodium-dependent noradrenaline transporter Ki = 787.4 nM 6.1 In vitro displacement of [3H]nisoxetine from human norepinephrine transporter ex... 15801845
Sodium-dependent dopamine transporter Ki = 3608.0 nM 5.44 In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed... 15801845

Literature References

PubMed DOI Target Context # Activities
18085744 10.1021/jm0707929 Unchecked 2
15974579 10.1021/jm050079o Sodium-dependent serotonin transporter 1
15974579 10.1021/jm050079o Sodium-dependent dopamine transporter 1
15974579 10.1021/jm050079o Sodium-dependent noradrenaline transporter 1
15974579 10.1021/jm050079o No relevant target 1
15801845 10.1021/jm0400808 Sodium-dependent serotonin transporter 1
15801845 10.1021/jm0400808 Sodium-dependent dopamine transporter 1
15801845 10.1021/jm0400808 Sodium-dependent noradrenaline transporter 1
18085744 10.1021/jm0707929 Sodium-dependent noradrenaline transporter 1
18085744 10.1021/jm0707929 Sodium-dependent serotonin transporter 1
18085744 10.1021/jm0707929 Sodium-dependent dopamine transporter 1
18085744 10.1021/jm0707929 No relevant target 1

Data from ChEMBL 36 via Core Engine