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Compound Detail

CHEMBL607063

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CCCC[C@H]1C(c2ccc(C)cc2)C[C@H]2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607063
Phase Preclinical
Structure Type MOL
InChI Key BGNPBRDPWFXAKX-SMVLHYPJSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
4.75
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29N
MW 271.45
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.49

Activity Summary

IC50 3 meas. best 8.85
Ki 3 meas. best 8.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.88 8.81 1.3 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.85 8.655 1.4 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.82 7.82 15.1 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.78 7.78 16.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 1.31 nM 8.88 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 1.42 nM 8.85 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter Ki = 1.82 nM 8.74 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent dopamine transporter IC50 = 3.43 nM 8.46 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent serotonin transporter Ki = 15.1 nM 7.82 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent serotonin transporter IC50 = 16.5 nM 7.78 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