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Compound Detail

CHEMBL607113

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

Basic Information

ChEMBL ID CHEMBL607113
Phase Preclinical
Structure Type MOL
InChI Key ZWPCJQABQGIZIQ-XNIRIUNOSA-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 8.13
Ki 3 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.16 8.035 6.9 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.13 7.885 7.5 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.06 7.06 86.8 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.02 7.02 95.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 6.89 nM 8.16 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 7.46 nM 8.13 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter Ki = 12.2 nM 7.91 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent dopamine transporter IC50 = 23.1 nM 7.64 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent serotonin transporter Ki = 86.8 nM 7.06 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent serotonin transporter IC50 = 95.4 nM 7.02 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