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Compound Detail

CHEMBL607114

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Cc1ccc(C2C[C@H]3CCC([C@H]2c2ccccc2)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607114
Phase Preclinical
Structure Type MOL
InChI Key YJWQTICONBXOHT-UEKLYDJUSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
4.73
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.77
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 C21H25N
MW 291.44
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.18

Activity Summary

IC50 3 meas. best 8.51
Ki 3 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.59 8.565 2.6 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.51 8.405 3.1 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.13 7.13 73.8 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.09 7.09 80.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 2.58 nM 8.59 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent dopamine transporter Ki = 2.87 nM 8.54 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 3.09 nM 8.51 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter IC50 = 4.98 nM 8.3 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent serotonin transporter Ki = 73.8 nM 7.13 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent serotonin transporter IC50 = 80.8 nM 7.09 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