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Compound Detail

CHEMBL3085020

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O=C(CCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085020
Phase Preclinical
Structure Type MOL
InChI Key FYMLZFJXJDKZKY-UQWUFBTJSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
6.10
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.43
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 C29H30F2N2O2
MW 476.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.78

Activity Summary

Ki 6 meas. best 8.3
IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.3 8.3 5.0 1
Rattus norvegicus
CHEMBL376
 IC50 8.3 8.3 5.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.21 7.885 6.2 2
Norepinephrine transporter
CHEMBL304
 Ki 5.85 5.85 1420.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.83 5.83 1490.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.48 5.48 3280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 5.0 nM 8.3 Compound was tested for inhibition of [3H]dopamine uptake (DAUI) in rat synaptos... 15189035
Sodium-dependent dopamine transporter Ki = 5.012 nM 8.3 Ability of compound to inhibit dopamine uptake of receptor was determined 15808487
Sodium-dependent dopamine transporter Ki = 6.22 nM 8.21 Displacement of [3H]WIN-from DAT in rat brain membrane 16213721
Sodium-dependent dopamine transporter Ki = 27.6 nM 7.56 Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacem... 15189035
Norepinephrine transporter Ki = 1420.0 nM 5.85 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brai... 15189035
Sodium-dependent serotonin transporter Ki = 1490.0 nM 5.83 Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displa... 15189035
Muscarinic acetylcholine receptor M1 Ki = 3280.0 nM 5.48 Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displ... 15189035

Literature References

PubMed DOI Target Context # Activities
15189035 10.1021/jm030646c Sodium-dependent dopamine transporter 1
15189035 10.1021/jm030646c Sodium-dependent serotonin transporter 1
15189035 10.1021/jm030646c Norepinephrine transporter 1
15189035 10.1021/jm030646c Muscarinic acetylcholine receptor M1 1
15189035 10.1021/jm030646c Rattus norvegicus 1
15189035 10.1021/jm030646c Monoamine transporters; serotonin & dopamine 1
15189035 10.1021/jm030646c Monoamine transporters; Norepininephrine & dopamine 1
15189035 10.1021/jm030646c Unchecked 1
15189035 10.1021/jm030646c No relevant target 1
15808487 10.1016/j.bmcl.2005.02.012 Sodium-dependent dopamine transporter 1
16213721 10.1016/j.bmcl.2005.08.111 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine