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Compound Detail

CHEMBL147787

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CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(F)cc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147787
Phase Preclinical
Structure Type MOL
InChI Key RRYKNJJWPDGZLY-VPSFDDGASA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

261.4
MW (Da)
4.19
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.79
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 C17H24FN
MW 261.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.20

Activity Summary

IC50 3 meas. best 7.88
Ki 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.92 7.8 12.1 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.88 7.655 13.1 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.0 7.0 99.6 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 12.1 nM 7.92 Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosom... 9836615
Sodium-dependent dopamine transporter IC50 = 13.1 nM 7.88 Inhibitory activity determined for [3H]DA (Dopamine transporter) uptake by stria... 9836615
Sodium-dependent dopamine transporter Ki = 21.1 nM 7.68 Binding affinity of compound on dopamine transporters of rat striated membranes ... 9836615
Sodium-dependent dopamine transporter IC50 = 37.1 nM 7.43 Inhibitory activity on dopamine transporters of rat striated membranes using [3H... 9836615
Sodium-dependent serotonin transporter Ki = 99.6 nM 7.0 Binding affinity for Serotonin transporter was determined by [3H]5-HT (serotonin... 9836615
Sodium-dependent serotonin transporter IC50 = 109.0 nM 6.96 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