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Compound Detail

CHEMBL345026

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CCC[C@H]1C2CC[C@H](C[C@H]1c1ccccc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345026
Phase Preclinical
Structure Type MOL
InChI Key ZWPCJQABQGIZIQ-VPSFDDGASA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

243.4
MW (Da)
4.05
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25N
MW 243.39
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.62

Activity Summary

IC50 3 meas. best 7.49
Ki 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.52 7.325 30.2 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.49 7.17 32.6 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.41 6.41 389.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.37 6.37 427.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 30.2 nM 7.52 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 32.6 nM 7.49 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter Ki = 74.9 nM 7.13 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent dopamine transporter IC50 = 141.0 nM 6.85 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent serotonin transporter Ki = 389.0 nM 6.41 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent serotonin transporter IC50 = 427.0 nM 6.37 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