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Compound Detail

CHEMBL439629

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

Basic Information

ChEMBL ID CHEMBL439629
Phase Preclinical
Structure Type MOL
InChI Key URXGPOFPBIBVGT-JIRNRHONSA-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 4 meas. best 7.9
Ki 4 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.93 7.3933 11.7 3
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.9 6.8633 12.6 3
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.12 6.12 753.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.08 6.08 823.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 11.7 nM 7.93 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 12.6 nM 7.9 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter Ki = 13.8 nM 7.86 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent dopamine transporter IC50 = 26.6 nM 7.58 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent dopamine transporter Ki = 410.0 nM 6.39 Binding affinity on dopamine and serotonin transporters in striated membranes us... 9836615
Sodium-dependent serotonin transporter Ki = 753.0 nM 6.12 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent serotonin transporter IC50 = 823.0 nM 6.08 Inhibitory activity against Serotonin transporter was determined for [3H]5-HT (s... 9836615
Sodium-dependent dopamine transporter IC50 = 7690.0 nM 5.11 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 6
9836615 10.1021/jm9802564 Unchecked 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