Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL23142

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23142
Phase Preclinical
Structure Type MOL
InChI Key PZEAJTAVRYLBTK-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
3.54
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 C18H25NO
MW 271.40
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.38

Activity Summary

Ki 6 meas. best 7.19
IC50 5 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.38 7.704 4.2 5
Norepinephrine transporter
CHEMBL304
 Ki 7.19 6.995 65.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.13 6.945 74.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 4.21 nM 8.38 Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal m... 8176704
Sodium-dependent dopamine transporter IC50 = 8.2 nM 8.09 Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal m... 8176704
Sodium-dependent dopamine transporter IC50 = 8.2 nM 8.09 Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes 8691453
Sodium-dependent dopamine transporter IC50 = 8.2 nM 8.09 Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter... 11334561
Norepinephrine transporter Ki = 65.0 nM 7.19 Affinity for the displacement of [3H]paroxetine binding to norepinephrine transp... 11334561
Sodium-dependent serotonin transporter Ki = 74.0 nM 7.13 Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal... 8176704
Sodium-dependent serotonin transporter Ki = 130.0 nM 6.89 Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex ... 8691453
Sodium-dependent serotonin transporter Ki = 131.0 nM 6.88 Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal... 8176704
Sodium-dependent serotonin transporter Ki = 131.0 nM 6.88 Affinity for the displacement of [3H]paroxetine binding to serotonin transporter... 11334561
Norepinephrine transporter Ki = 160.0 nM 6.8 Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain... 8691453
Sodium-dependent dopamine transporter IC50 = 1337.0 nM 5.87 Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal m... 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
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