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Compound Detail

CHEMBL115253

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O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115253
Phase Preclinical
Structure Type MOL
InChI Key CZMZTJBQMHRZQI-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
5.50
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.47
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 -0.66

Activity Summary

Ki 5 meas. best 8.19
IC50 1 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.19 8.19 6.5 1
Rattus norvegicus
CHEMBL376
 IC50 8.19 8.19 6.5 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.88 7.88 13.1 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.25 6.25 556.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.22 6.22 597.0 1
Norepinephrine transporter
CHEMBL304
 Ki 6.2 6.2 637.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 6.5 nM 8.19 Compound was tested for inhibition of [3H]dopamine uptake (DAUI) in rat synaptos... 15189035
Sodium-dependent dopamine transporter Ki = 6.457 nM 8.19 Ability of compound to inhibit dopamine uptake of receptor was determined 15808487
Sodium-dependent dopamine transporter Ki = 13.1 nM 7.88 Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacem... 15189035
Muscarinic acetylcholine receptor M1 Ki = 556.0 nM 6.25 Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displ... 15189035
Sodium-dependent serotonin transporter Ki = 597.0 nM 6.22 Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displa... 15189035
Norepinephrine transporter Ki = 637.0 nM 6.2 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brai... 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

Data from ChEMBL 36 via Core Engine