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Compound Detail

CHEMBL418190

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CCC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418190
Phase Preclinical
Structure Type MOL
InChI Key WJVLEIDMFWNIAA-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
4.39
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO
MW 307.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.42

Activity Summary

Ki 9 meas. best 9.92
IC50 6 meas. best 10.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 10.37 9.2833 0.0 6
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.92 8.7083 0.1 6
Norepinephrine transporter
CHEMBL304
 Ki 8.54 8.0833 2.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 0.043 nM 10.37 Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal m... 8176704
Sodium-dependent dopamine transporter IC50 = 0.115 nM 9.94 Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal m... 8176704
Sodium-dependent dopamine transporter IC50 = 0.12 nM 9.92 Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes 8691453
Sodium-dependent dopamine transporter IC50 = 0.12 nM 9.92 Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter... 11334561
Sodium-dependent serotonin transporter Ki = 0.121 nM 9.92 Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal... 8176704
Sodium-dependent serotonin transporter Ki = 0.39 nM 9.41 Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex ... 8691453
Sodium-dependent serotonin transporter Ki = 0.39 nM 9.41 Affinity for the displacement of [3H]paroxetine binding to serotonin transporter... 11334561
Sodium-dependent serotonin transporter Ki = 0.394 nM 9.4 Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal... 8176704
Sodium-dependent dopamine transporter IC50 = 2.51 nM 8.6 Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter... 11334561
Norepinephrine transporter Ki = 2.9 nM 8.54 Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain... 8691453
Norepinephrine transporter Ki = 2.9 nM 8.54 Affinity for the displacement of [3H]paroxetine binding to norepinephrine transp... 11334561
Sodium-dependent serotonin transporter Ki = 16.4 nM 7.79 Affinity for the displacement of [3H]paroxetine binding to serotonin transporter... 11334561
Norepinephrine transporter Ki = 68.0 nM 7.17 Affinity for the displacement of [3H]paroxetine binding to norepinephrine transp... 11334561
Sodium-dependent dopamine transporter IC50 = 113.0 nM 6.95 Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal m... 8176704
Sodium-dependent serotonin transporter Ki = 484.0 nM 6.32 Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal... 8176704

Literature References

PubMed DOI Target Context # Activities
8176704 10.1021/jm00035a005 Sodium-dependent dopamine transporter 3
8176704 10.1021/jm00035a005 Sodium-dependent serotonin transporter 3
11334561 10.1021/jm000363+ Sodium-dependent dopamine transporter 2
11334561 10.1021/jm000363+ Sodium-dependent serotonin transporter 2
11334561 10.1021/jm000363+ Norepinephrine transporter 2
11334561 10.1021/jm000363+ Monoamine transporters; serotonin & dopamine 2
11334561 10.1021/jm000363+ Monoamine transporters; Norepininephrine & dopamine 2
8691453 10.1021/jm9600508 Sodium-dependent serotonin transporter 1
8691453 10.1021/jm9600508 Sodium-dependent dopamine transporter 1
8691453 10.1021/jm9600508 Norepinephrine transporter 1
8691453 10.1021/jm9600508 Monoamine transporters; serotonin & dopamine 1
8691453 10.1021/jm9600508 Monoamine transporters; Norepinephrine & serotonin 1
8691453 10.1021/jm9600508 Monoamine transporters; Norepininephrine & dopamine 1

Data from ChEMBL 36 via Core Engine