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Compound Detail

CHEMBL607062

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

Basic Information

ChEMBL ID CHEMBL607062
Phase Preclinical
Structure Type MOL
InChI Key URXGPOFPBIBVGT-OAHAVBBTSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
4.42
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.79
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 C20H23N
MW 277.41
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.36

Activity Summary

IC50 5 meas. best 7.55
Ki 3 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.55 7.3567 28.0 3
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.54 7.42 28.9 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.96 5.96 1100.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.92 5.19 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 28.0 nM 7.55 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent dopamine transporter Ki = 28.9 nM 7.54 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 31.1 nM 7.51 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter Ki = 49.9 nM 7.3 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent dopamine transporter IC50 = 96.5 nM 7.01 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent serotonin transporter Ki = 1100.0 nM 5.96 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent serotonin transporter IC50 = 1200.0 nM 5.92 Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (s... 9836615
Sodium-dependent serotonin transporter IC50 = 34700.0 nM 4.46 inhibitory activity on serotonin transporters in striated membranes using [3H]- ... 9836615

Literature References

PubMed DOI Target Context # Activities
9836615 10.1021/jm9802564 Sodium-dependent dopamine transporter 5
9836615 10.1021/jm9802564 Sodium-dependent serotonin transporter 3
9836615 10.1021/jm9802564 Unchecked 3
9836615 10.1021/jm9802564 Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine