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Compound Detail

CHEMBL36720

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CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36720
Phase Preclinical
Structure Type MOL
InChI Key OLNNUDMXMOFMLE-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
4.04
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.92
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 C20H23NO
MW 293.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.78

Activity Summary

Ki 4 meas. best 9.66
IC50 2 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 10.52 8.98 0.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.66 9.65 0.2 2
Norepinephrine transporter
CHEMBL304
 Ki 8.69 7.525 2.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 0.03 nM 10.52 Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter... 11334561
Sodium-dependent serotonin transporter Ki = 0.22 nM 9.66 Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex ... 8691453
Sodium-dependent serotonin transporter Ki = 0.23 nM 9.64 Affinity for the displacement of [3H]paroxetine binding to serotonin transporter... 11334561
Norepinephrine transporter Ki = 2.05 nM 8.69 Affinity for the displacement of [3H]paroxetine binding to norepinephrine transp... 11334561
Sodium-dependent dopamine transporter IC50 = 36.0 nM 7.44 Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes 8691453
Norepinephrine transporter Ki = 440.0 nM 6.36 Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain... 8691453

Literature References

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

Data from ChEMBL 36 via Core Engine