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

CHEMBL146195

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
CN1C2CC[C@@H]1C[C@@H](c1ccc(F)cc1)[C@H]2c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146195
Phase Preclinical
Structure Type MOL
InChI Key OTLCKVZWBLLFNJ-JIRNRHONSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
4.56
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.78
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 C20H22FN
MW 295.40
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.05

Activity Summary

IC50 3 meas. best 8.3
Ki 3 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.34 8.28 4.6 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.3 8.12 5.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.91 6.91 122.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.87 6.87 134.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 4.58 nM 8.34 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 4.95 nM 8.3 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter Ki = 6.0 nM 8.22 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent dopamine transporter IC50 = 11.4 nM 7.94 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent serotonin transporter Ki = 122.0 nM 6.91 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent serotonin transporter IC50 = 134.0 nM 6.87 Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (s... 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 2
9836615 10.1021/jm9802564 Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine