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Compound Detail

CHEMBL34032

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Fc1ccc(C(OCCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34032
Phase Preclinical
Structure Type MOL
InChI Key LEJRLSZVESQKJK-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
6.37
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29F2NO
MW 421.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

IC50 5 meas. best 8.01
Ki 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.01 8.01 9.7 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.0 8.0 9.9 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.46 7.46 35.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.77 6.77 171.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.7 6.7 198.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 9.7 nM 8.01 Binding affinity at dopamine transporter from rat striatal membrane tissue by [3... 8576918
Sodium-dependent dopamine transporter IC50 = 9.7 nM 8.01 IC50 value was evaluated using [3H]WIN-35428 (radioligand) on Dopamine transport... 9703474
Sodium-dependent dopamine transporter Ki = 9.9 nM 8.0 Affinity at rat dopamine transporter using [125I]RTI-55 displacement. 12672246
Sodium-dependent dopamine transporter Ki = 9.9 nM 8.0 Displacement of [125I]RTI55 from DAT in rat brain synaptosomes 17127069
Sodium-dependent dopamine transporter IC50 = 35.0 nM 7.46 Affinity was evaluated using [3H]WIN-35428 (radioligand) on Cloned human Dopamin... 9703474
Sodium-dependent serotonin transporter Ki = 171.0 nM 6.77 Affinity at rat serotonin transporter using [125I]RTI-55 displacement. 12672246
Sodium-dependent serotonin transporter Ki = 171.0 nM 6.77 Displacement of [125I]RTI55 from SERT in rat brain synaptosomes 17127069
Sodium-dependent serotonin transporter IC50 = 198.0 nM 6.7 Binding affinity at serotonin transporter from rat brain striatal membrane by [3... 8576918
Sodium-dependent serotonin transporter IC50 = 198.0 nM 6.7 IC50 value was evaluated using [3H]citalopram (radioligand) on serotonin transpo... 9703474

Literature References

PubMed DOI Target Context # Activities
9703474 10.1021/jm980066t Sodium-dependent dopamine transporter 3
9703474 10.1021/jm980066t Sodium-dependent serotonin transporter 2
8576918 10.1021/jm9506581 Sodium-dependent dopamine transporter 1
8576918 10.1021/jm9506581 Sodium-dependent serotonin transporter 1
8576918 10.1021/jm9506581 Monoamine transporters; serotonin & dopamine 1
12672246 10.1021/jm020419v Sodium-dependent dopamine transporter 1
12672246 10.1021/jm020419v Sodium-dependent serotonin transporter 1
12672246 10.1021/jm020419v Monoamine transporters; serotonin & dopamine 1
9703474 10.1021/jm980066t No relevant target 1
17127069 10.1016/j.bmc.2006.09.070 Sodium-dependent dopamine transporter 1
17127069 10.1016/j.bmc.2006.09.070 Sodium-dependent serotonin transporter 1
17127069 10.1016/j.bmc.2006.09.070 Unchecked 1

Data from ChEMBL 36 via Core Engine