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Compound Detail

CHEMBL607061

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

Basic Information

ChEMBL ID CHEMBL607061
Phase Preclinical
Structure Type MOL
InChI Key QCRUGFCHRLZVTK-VEZWFGLTSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

257.4
MW (Da)
4.36
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.78
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 C18H27N
MW 257.42
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.47

Activity Summary

IC50 3 meas. best 8.92
Ki 3 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.96 8.88 1.1 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.92 8.725 1.2 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.99 7.99 10.3 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.95 7.95 11.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 1.1 nM 8.96 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 1.19 nM 8.92 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter Ki = 1.57 nM 8.8 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent dopamine transporter IC50 = 2.97 nM 8.53 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent serotonin transporter Ki = 10.3 nM 7.99 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent serotonin transporter IC50 = 11.3 nM 7.95 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