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

CHEMBL278122

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(C)C)cc2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278122
Phase Preclinical
Structure Type MOL
InChI Key BVSOMKYAWFJCTH-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

299.5
MW (Da)
4.36
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29NO
MW 299.46
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.40

Activity Summary

IC50 3 meas. best 6.36
Ki 3 meas. best 7.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.45 7.4433 35.8 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.36 6.36 436.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 35.8 nM 7.45 Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal... 8176704
Sodium-dependent serotonin transporter Ki = 36.0 nM 7.44 Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex ... 8691453
Sodium-dependent serotonin transporter Ki = 36.0 nM 7.44 Affinity for the displacement of [3H]paroxetine binding to serotonin transporter... 11334561
Sodium-dependent dopamine transporter IC50 = 436.0 nM 6.36 Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal m... 8176704
Sodium-dependent dopamine transporter IC50 = 440.0 nM 6.36 Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes 8691453
Sodium-dependent dopamine transporter IC50 = 436.0 nM 6.36 Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter... 11334561

Literature References

PubMed DOI Target Context # Activities
8176704 10.1021/jm00035a005 Sodium-dependent dopamine transporter 1
8176704 10.1021/jm00035a005 Sodium-dependent serotonin transporter 1
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