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

CHEMBL607111

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
COC(=O)[C@H]1C(c2ccccc2)C[C@H]2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607111
Phase Preclinical
Structure Type MOL
InChI Key OMBOXYLBBHNWHL-URGYJCLVSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

259.4
MW (Da)
2.43
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21NO2
MW 259.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.65

Activity Summary

IC50 4 meas. best 7.24
Ki 4 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.27 7.16 53.7 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.24 7.015 57.9 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.87 6.8 135.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.69 6.13 204.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 53.7 nM 7.27 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 57.9 nM 7.24 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter Ki = 89.4 nM 7.05 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent serotonin transporter Ki = 135.0 nM 6.87 Binding affinity on dopamine and serotonin transporters in striated membranes us... 9836615
Sodium-dependent dopamine transporter IC50 = 163.0 nM 6.79 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent serotonin transporter Ki = 186.0 nM 6.73 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent serotonin transporter IC50 = 204.0 nM 6.69 Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (s... 9836615
Sodium-dependent serotonin transporter IC50 = 2710.0 nM 5.57 Inhibitory activity on dopamine and serotonin transporters in striated membranes... 9836615

Literature References

PubMed DOI Target Context # Activities
9836615 10.1021/jm9802564 Sodium-dependent dopamine transporter 4
9836615 10.1021/jm9802564 Sodium-dependent serotonin transporter 4
9836615 10.1021/jm9802564 Unchecked 4
9836615 10.1021/jm9802564 Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine